REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2nwp_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNL GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.179 175.328 -0.248 0.000 0.993 3 H CA 0.000 55.976 56.048 -0.120 0.000 1.023 3 H CB 0.000 29.677 29.762 -0.141 0.000 1.292 4 H N 1.972 120.795 119.070 -0.411 0.000 3.110 4 H HA 0.162 4.706 4.556 -0.021 0.000 0.277 4 H C -0.286 174.886 175.328 -0.260 0.000 1.571 4 H CA -0.099 55.750 56.048 -0.331 0.000 1.206 4 H CB 0.930 30.585 29.762 -0.179 0.000 1.852 4 H HN 0.600 nan 8.280 nan 0.000 0.629 5 W N 1.161 122.464 121.300 0.005 0.000 2.137 5 W HA 0.497 5.167 4.660 0.017 0.000 0.344 5 W C -0.432 176.018 176.519 -0.115 0.000 1.286 5 W CA 0.127 57.425 57.345 -0.079 0.000 1.240 5 W CB -0.278 28.967 29.460 -0.359 0.000 1.141 5 W HN 0.667 nan 8.180 nan 0.000 0.579 6 G N 1.226 110.113 108.800 0.146 0.000 2.588 6 G HA2 0.396 4.344 3.960 -0.021 0.000 0.281 6 G HA3 0.396 4.344 3.960 -0.021 0.000 0.281 6 G C -1.870 172.957 174.900 -0.122 0.000 1.223 6 G CA -0.764 44.221 45.100 -0.192 0.000 0.871 6 G HN 0.470 nan 8.290 nan 0.000 0.492 7 Y N 0.690 120.958 120.300 -0.053 0.000 2.682 7 Y HA 0.458 4.988 4.550 -0.033 0.000 0.251 7 Y C 1.517 177.348 175.900 -0.114 0.000 1.172 7 Y CA -0.144 57.935 58.100 -0.036 0.000 1.186 7 Y CB 1.060 39.505 38.460 -0.024 0.000 1.216 7 Y HN 0.666 nan 8.280 nan 0.000 0.540 8 G N 0.443 109.232 108.800 -0.018 0.000 2.588 8 G HA2 0.229 4.176 3.960 -0.021 0.000 0.281 8 G HA3 0.229 4.176 3.960 -0.021 0.000 0.281 8 G C 0.551 175.429 174.900 -0.036 0.000 1.236 8 G CA -0.590 44.494 45.100 -0.027 0.000 0.969 8 G HN 0.218 nan 8.290 nan 0.000 0.504 9 K N -0.853 119.474 120.400 -0.121 0.000 2.365 9 K HA 0.034 4.341 4.320 -0.021 0.000 0.199 9 K C 1.386 177.864 176.600 -0.203 0.000 1.045 9 K CA 1.260 57.431 56.287 -0.194 0.000 0.962 9 K CB -0.092 32.217 32.500 -0.319 0.000 0.759 9 K HN 0.495 nan 8.250 nan 0.000 0.469 10 H N 0.071 119.149 119.070 0.013 0.000 2.648 10 H HA 0.188 4.730 4.556 -0.024 0.000 0.265 10 H C 0.101 175.238 175.328 -0.320 0.000 0.961 10 H CA 0.779 56.752 56.048 -0.125 0.000 1.185 10 H CB 0.381 30.099 29.762 -0.074 0.000 1.449 10 H HN 0.477 nan 8.280 nan 0.000 0.523 11 N N -0.246 118.457 118.700 0.005 0.000 2.232 11 N HA 0.089 4.816 4.740 -0.021 0.000 0.240 11 N C 0.872 176.529 175.510 0.246 0.000 1.307 11 N CA 0.054 53.147 53.050 0.070 0.000 0.859 11 N CB -0.065 38.470 38.487 0.079 0.000 1.260 11 N HN 0.030 nan 8.380 nan 0.000 0.501 12 G N 1.254 110.166 108.800 0.186 0.000 2.631 12 G HA2 0.214 4.161 3.960 -0.021 0.000 0.271 12 G HA3 0.214 4.161 3.960 -0.021 0.000 0.271 12 G C -1.416 173.182 174.900 -0.503 0.000 1.302 12 G CA -0.957 44.126 45.100 -0.028 0.000 1.002 12 G HN -0.033 nan 8.290 nan 0.000 0.519 13 P HA -0.129 nan 4.420 nan 0.000 0.217 13 P C 1.748 178.530 177.300 -0.864 0.000 1.148 13 P CA 1.540 63.485 63.100 -1.926 0.000 0.828 13 P CB 0.165 31.081 31.700 -1.307 0.000 0.783 14 E N -1.609 118.307 120.200 -0.474 0.000 2.338 14 E HA -0.195 4.142 4.350 -0.021 0.000 0.197 14 E C 1.331 177.831 176.600 -0.167 0.000 1.007 14 E CA 1.308 57.542 56.400 -0.276 0.000 0.849 14 E CB -1.196 28.323 29.700 -0.302 0.000 0.774 14 E HN 0.487 nan 8.360 nan 0.000 0.506 15 H N -1.250 117.792 119.070 -0.046 0.000 2.595 15 H HA 0.052 4.596 4.556 -0.020 0.000 0.265 15 H C 1.183 176.571 175.328 0.099 0.000 0.953 15 H CA 0.211 56.276 56.048 0.027 0.000 1.197 15 H CB -0.014 29.796 29.762 0.079 0.000 1.438 15 H HN 0.180 nan 8.280 nan 0.000 0.531 16 W N 1.984 123.352 121.300 0.113 0.000 2.325 16 W HA -0.188 4.461 4.660 -0.019 0.000 0.299 16 W C 2.463 179.053 176.519 0.118 0.000 1.215 16 W CA 1.539 58.959 57.345 0.124 0.000 1.244 16 W CB -1.335 28.150 29.460 0.042 0.000 1.140 16 W HN 0.584 nan 8.180 nan 0.000 0.523 17 H N -0.794 118.460 119.070 0.308 0.000 2.489 17 H HA -0.054 4.490 4.556 -0.020 0.000 0.295 17 H C 1.798 177.203 175.328 0.130 0.000 1.082 17 H CA 1.897 58.059 56.048 0.191 0.000 1.295 17 H CB -0.726 29.100 29.762 0.107 0.000 1.380 17 H HN 0.056 nan 8.280 nan 0.000 0.548 18 K N 0.022 120.164 120.400 -0.430 0.000 2.097 18 K HA -0.098 4.209 4.320 -0.021 0.000 0.205 18 K C 1.127 177.639 176.600 -0.146 0.000 1.050 18 K CA 1.461 57.598 56.287 -0.250 0.000 0.938 18 K CB 0.180 32.535 32.500 -0.241 0.000 0.718 18 K HN 0.466 nan 8.250 nan 0.000 0.442 19 D N -0.873 119.418 120.400 -0.182 0.000 2.355 19 D HA 0.039 4.666 4.640 -0.021 0.000 0.206 19 D C -0.312 175.506 176.300 -0.804 0.000 1.010 19 D CA 0.644 54.355 54.000 -0.482 0.000 0.875 19 D CB 0.512 40.952 40.800 -0.601 0.000 0.966 19 D HN 0.032 nan 8.370 nan 0.000 0.512 20 F N 0.209 120.153 119.950 -0.011 0.000 2.686 20 F HA 0.308 4.821 4.527 -0.023 0.000 0.365 20 F C -1.915 173.910 175.800 0.042 0.000 1.196 20 F CA -1.970 56.018 58.000 -0.020 0.000 1.198 20 F CB 1.890 40.832 39.000 -0.096 0.000 1.454 20 F HN -0.259 nan 8.300 nan 0.000 0.539 21 P HA -0.212 nan 4.420 nan 0.000 0.218 21 P C 1.952 179.334 177.300 0.136 0.000 1.146 21 P CA 1.077 64.259 63.100 0.136 0.000 0.813 21 P CB 0.318 32.064 31.700 0.077 0.000 0.778 22 I N -0.519 120.131 120.570 0.133 0.000 2.850 22 I HA -0.144 4.013 4.170 -0.021 0.000 0.266 22 I C 1.836 178.021 176.117 0.114 0.000 1.257 22 I CA 0.486 61.848 61.300 0.104 0.000 1.465 22 I CB -0.923 37.128 38.000 0.084 0.000 1.091 22 I HN -0.153 nan 8.210 nan 0.000 0.467 23 A N -0.145 122.772 122.820 0.162 0.000 2.076 23 A HA -0.186 4.121 4.320 -0.021 0.000 0.220 23 A C 2.047 179.702 177.584 0.118 0.000 1.160 23 A CA 1.396 53.536 52.037 0.171 0.000 0.653 23 A CB -0.492 18.672 19.000 0.274 0.000 0.801 23 A HN 0.505 nan 8.150 nan 0.000 0.455 24 K N 0.024 120.482 120.400 0.096 0.000 2.493 24 K HA 0.223 4.530 4.320 -0.021 0.000 0.207 24 K C 0.940 177.564 176.600 0.041 0.000 1.033 24 K CA 0.080 56.394 56.287 0.044 0.000 1.161 24 K CB 0.474 32.983 32.500 0.014 0.000 0.873 24 K HN 0.388 nan 8.250 nan 0.000 0.491 25 G N 1.020 109.855 108.800 0.057 0.000 2.631 25 G HA2 -0.060 3.887 3.960 -0.021 0.000 0.271 25 G HA3 -0.060 3.887 3.960 -0.021 0.000 0.271 25 G C 0.570 175.499 174.900 0.049 0.000 1.302 25 G CA -0.318 44.813 45.100 0.053 0.000 1.002 25 G HN 0.095 nan 8.290 nan 0.000 0.519 26 E N -0.539 119.691 120.200 0.051 0.000 2.385 26 E HA -0.023 4.315 4.350 -0.021 0.000 0.194 26 E C 1.388 178.031 176.600 0.073 0.000 1.013 26 E CA 0.378 56.809 56.400 0.052 0.000 0.866 26 E CB 0.271 29.998 29.700 0.046 0.000 0.832 26 E HN 0.649 nan 8.360 nan 0.000 0.500 27 R N 0.651 121.206 120.500 0.092 0.000 2.782 27 R HA 0.280 4.608 4.340 -0.021 0.000 0.293 27 R C -0.070 176.328 176.300 0.162 0.000 1.333 27 R CA -0.405 55.777 56.100 0.137 0.000 1.479 27 R CB 0.399 30.784 30.300 0.142 0.000 1.306 27 R HN -0.226 nan 8.270 nan 0.000 0.654 28 Q N 0.860 120.739 119.800 0.131 0.000 2.260 28 Q HA 0.400 4.727 4.340 -0.021 0.000 0.242 28 Q C -0.429 175.657 176.000 0.142 0.000 0.932 28 Q CA -0.145 55.735 55.803 0.129 0.000 0.891 28 Q CB 2.100 30.890 28.738 0.087 0.000 1.222 28 Q HN 0.347 nan 8.270 nan 0.000 0.453 29 S N 1.736 117.513 115.700 0.128 0.000 2.599 29 S HA 0.657 5.114 4.470 -0.021 0.000 0.294 29 S C -2.373 172.191 174.600 -0.059 0.000 1.094 29 S CA -1.116 57.095 58.200 0.019 0.000 0.931 29 S CB 2.135 65.338 63.200 0.005 0.000 1.093 29 S HN 0.450 nan 8.310 nan 0.000 0.488 30 P HA 0.511 nan 4.420 nan 0.000 0.282 30 P C -1.002 176.093 177.300 -0.341 0.000 1.287 30 P CA -0.428 62.310 63.100 -0.603 0.000 0.792 30 P CB 0.605 31.797 31.700 -0.847 0.000 1.163 31 V N -4.302 115.388 119.914 -0.373 0.000 3.159 31 V HA 0.550 4.658 4.120 -0.021 0.000 0.308 31 V C -0.908 175.093 176.094 -0.155 0.000 1.190 31 V CA -1.109 61.045 62.300 -0.242 0.000 1.037 31 V CB 1.511 33.108 31.823 -0.378 0.000 1.060 31 V HN 0.447 nan 8.190 nan 0.000 0.437 32 D N 1.051 121.369 120.400 -0.136 0.000 2.264 32 D HA 0.452 5.079 4.640 -0.021 0.000 0.250 32 D C -0.364 175.841 176.300 -0.159 0.000 1.113 32 D CA -0.174 53.763 54.000 -0.104 0.000 0.871 32 D CB 0.981 41.727 40.800 -0.091 0.000 1.167 32 D HN 0.658 nan 8.370 nan 0.000 0.447 33 I N 3.526 123.989 120.570 -0.179 0.000 2.301 33 I HA 0.123 4.280 4.170 -0.021 0.000 0.292 33 I C 0.125 176.051 176.117 -0.318 0.000 1.046 33 I CA -0.499 60.606 61.300 -0.325 0.000 1.282 33 I CB 0.972 38.656 38.000 -0.528 0.000 1.409 33 I HN 0.375 nan 8.210 nan 0.000 0.484 34 D N 5.638 125.889 120.400 -0.249 0.000 2.380 34 D HA 0.041 4.669 4.640 -0.021 0.000 0.230 34 D C 1.370 177.548 176.300 -0.205 0.000 1.154 34 D CA -0.197 53.707 54.000 -0.160 0.000 0.859 34 D CB 1.394 42.146 40.800 -0.080 0.000 1.045 34 D HN 0.665 nan 8.370 nan 0.000 0.495 35 T N 1.333 115.745 114.554 -0.238 0.000 2.929 35 T HA -0.176 4.161 4.350 -0.021 0.000 0.271 35 T C 1.204 175.730 174.700 -0.290 0.000 1.085 35 T CA 1.174 63.113 62.100 -0.269 0.000 1.125 35 T CB -0.326 68.395 68.868 -0.245 0.000 0.874 35 T HN 0.486 nan 8.240 nan 0.000 0.494 36 H N -0.179 118.879 119.070 -0.020 0.000 2.553 36 H HA 0.301 4.844 4.556 -0.021 0.000 0.265 36 H C 1.865 177.185 175.328 -0.014 0.000 0.964 36 H CA 0.874 56.919 56.048 -0.005 0.000 1.156 36 H CB 0.437 30.195 29.762 -0.006 0.000 1.411 36 H HN 0.329 nan 8.280 nan 0.000 0.558 37 T N -0.432 114.150 114.554 0.047 0.000 2.990 37 T HA 0.301 4.638 4.350 -0.021 0.000 0.250 37 T C 1.045 175.743 174.700 -0.003 0.000 1.041 37 T CA 0.248 62.360 62.100 0.020 0.000 1.010 37 T CB 0.129 68.996 68.868 -0.002 0.000 1.003 37 T HN 0.352 nan 8.240 nan 0.000 0.499 38 A N 2.108 124.910 122.820 -0.031 0.000 2.511 38 A HA 0.386 4.694 4.320 -0.021 0.000 0.242 38 A C 0.260 177.859 177.584 0.026 0.000 1.069 38 A CA 0.040 52.069 52.037 -0.014 0.000 0.763 38 A CB 0.079 19.054 19.000 -0.041 0.000 1.001 38 A HN 0.317 nan 8.150 nan 0.000 0.498 39 K N 2.365 122.791 120.400 0.043 0.000 2.213 39 K HA 0.315 4.623 4.320 -0.021 0.000 0.270 39 K C -1.062 175.566 176.600 0.046 0.000 1.002 39 K CA -0.560 55.753 56.287 0.044 0.000 0.868 39 K CB 0.586 33.103 32.500 0.028 0.000 1.093 39 K HN 0.669 nan 8.250 nan 0.000 0.454 40 Y N 3.911 124.161 120.300 -0.083 0.000 2.569 40 Y HA 0.063 4.600 4.550 -0.021 0.000 0.332 40 Y C -0.592 175.265 175.900 -0.072 0.000 1.120 40 Y CA -0.041 57.984 58.100 -0.125 0.000 1.416 40 Y CB 0.571 38.952 38.460 -0.131 0.000 1.210 40 Y HN 0.556 nan 8.280 nan 0.000 0.528 41 D N 8.704 128.746 120.400 -0.596 0.000 2.453 41 D HA 0.283 4.910 4.640 -0.021 0.000 0.238 41 D C -2.246 173.626 176.300 -0.713 0.000 1.088 41 D CA -2.163 51.521 54.000 -0.526 0.000 0.854 41 D CB 2.061 42.731 40.800 -0.217 0.000 1.076 41 D HN 0.361 nan 8.370 nan 0.000 0.533 42 P HA -0.071 nan 4.420 nan 0.000 0.225 42 P C 1.281 178.459 177.300 -0.204 0.000 1.148 42 P CA 0.501 63.329 63.100 -0.453 0.000 0.779 42 P CB 0.430 31.973 31.700 -0.262 0.000 0.780 43 S N -1.036 114.559 115.700 -0.174 0.000 2.428 43 S HA -0.005 4.452 4.470 -0.021 0.000 0.230 43 S C 0.809 175.376 174.600 -0.054 0.000 1.014 43 S CA 0.153 58.301 58.200 -0.086 0.000 0.957 43 S CB -0.866 62.295 63.200 -0.066 0.000 0.784 43 S HN -0.003 nan 8.310 nan 0.000 0.499 44 L N 2.825 124.007 121.223 -0.067 0.000 2.462 44 L HA 0.148 4.476 4.340 -0.021 0.000 0.272 44 L C 0.303 177.194 176.870 0.036 0.000 1.166 44 L CA 0.057 54.904 54.840 0.011 0.000 0.880 44 L CB 0.439 42.510 42.059 0.019 0.000 1.142 44 L HN 0.183 nan 8.230 nan 0.000 0.473 45 K N 4.281 124.721 120.400 0.067 0.000 2.098 45 K HA 0.412 4.720 4.320 -0.021 0.000 0.257 45 K C -2.304 174.363 176.600 0.112 0.000 0.999 45 K CA -1.754 54.567 56.287 0.058 0.000 0.924 45 K CB 0.373 32.888 32.500 0.026 0.000 1.028 45 K HN 0.271 nan 8.250 nan 0.000 0.466 46 P HA 0.026 nan 4.420 nan 0.000 0.269 46 P C -0.569 176.765 177.300 0.056 0.000 1.215 46 P CA -0.088 63.072 63.100 0.099 0.000 0.780 46 P CB 0.453 32.176 31.700 0.039 0.000 0.898 47 L N 1.190 122.442 121.223 0.048 0.000 2.439 47 L HA 0.214 4.541 4.340 -0.021 0.000 0.269 47 L C 0.847 177.647 176.870 -0.116 0.000 1.179 47 L CA 0.368 55.144 54.840 -0.106 0.000 0.828 47 L CB 0.481 42.428 42.059 -0.187 0.000 1.106 47 L HN 0.356 nan 8.230 nan 0.000 0.467 48 S N 2.313 117.919 115.700 -0.158 0.000 2.669 48 S HA 0.497 4.955 4.470 -0.021 0.000 0.315 48 S C -0.750 173.719 174.600 -0.218 0.000 1.106 48 S CA -0.644 57.466 58.200 -0.150 0.000 1.107 48 S CB 0.784 63.918 63.200 -0.110 0.000 0.990 48 S HN 0.276 nan 8.310 nan 0.000 0.471 49 V N 5.046 124.798 119.914 -0.269 0.000 2.328 49 V HA 0.458 4.566 4.120 -0.021 0.000 0.278 49 V C -0.100 175.770 176.094 -0.374 0.000 1.021 49 V CA -0.608 61.422 62.300 -0.450 0.000 0.838 49 V CB 1.337 32.794 31.823 -0.610 0.000 0.999 49 V HN 0.850 nan 8.190 nan 0.000 0.447 50 S N 5.027 120.572 115.700 -0.259 0.000 2.505 50 S HA 0.452 4.909 4.470 -0.021 0.000 0.280 50 S C -0.209 174.466 174.600 0.125 0.000 1.197 50 S CA -0.384 57.771 58.200 -0.075 0.000 1.138 50 S CB 0.136 63.321 63.200 -0.026 0.000 1.010 50 S HN 0.658 nan 8.310 nan 0.000 0.480 51 Y N 1.620 121.906 120.300 -0.023 0.000 2.481 51 Y HA 0.105 4.643 4.550 -0.019 0.000 0.247 51 Y C 1.859 177.760 175.900 0.001 0.000 1.151 51 Y CA -1.395 56.696 58.100 -0.014 0.000 1.238 51 Y CB -0.267 38.179 38.460 -0.023 0.000 1.179 51 Y HN 0.577 nan 8.280 nan 0.000 0.524 52 D N -0.480 120.004 120.400 0.140 0.000 2.221 52 D HA -0.182 4.445 4.640 -0.021 0.000 0.204 52 D C 0.667 177.010 176.300 0.072 0.000 0.982 52 D CA 1.121 55.169 54.000 0.080 0.000 0.857 52 D CB 0.077 40.902 40.800 0.043 0.000 0.934 52 D HN 0.259 nan 8.370 nan 0.000 0.475 53 Q N 0.184 120.034 119.800 0.082 0.000 2.172 53 Q HA 0.388 4.716 4.340 -0.021 0.000 0.217 53 Q C 0.143 176.197 176.000 0.091 0.000 0.832 53 Q CA -0.289 55.556 55.803 0.070 0.000 1.010 53 Q CB 0.930 29.701 28.738 0.055 0.000 1.133 53 Q HN 0.323 nan 8.270 nan 0.000 0.489 54 A N 1.119 124.006 122.820 0.112 0.000 2.511 54 A HA 0.292 4.599 4.320 -0.021 0.000 0.242 54 A C 0.050 177.766 177.584 0.219 0.000 1.069 54 A CA 0.541 52.675 52.037 0.161 0.000 0.763 54 A CB 0.228 19.296 19.000 0.113 0.000 1.001 54 A HN 0.086 nan 8.150 nan 0.000 0.498 55 T N 2.627 117.351 114.554 0.283 0.000 2.934 55 T HA 0.429 4.766 4.350 -0.021 0.000 0.328 55 T C 0.202 174.950 174.700 0.080 0.000 1.068 55 T CA -0.118 62.078 62.100 0.159 0.000 1.018 55 T CB 0.472 69.398 68.868 0.097 0.000 1.009 55 T HN 0.912 nan 8.240 nan 0.000 0.471 56 S N 3.153 118.764 115.700 -0.149 0.000 2.592 56 S HA 0.516 4.973 4.470 -0.021 0.000 0.271 56 S C 0.850 175.289 174.600 -0.269 0.000 1.326 56 S CA -0.778 57.058 58.200 -0.606 0.000 1.024 56 S CB 0.952 63.814 63.200 -0.563 0.000 0.921 56 S HN 0.583 nan 8.310 nan 0.000 0.527 57 L N 0.280 121.353 121.223 -0.251 0.000 2.641 57 L HA 0.485 4.812 4.340 -0.021 0.000 0.207 57 L C 1.132 177.970 176.870 -0.054 0.000 1.049 57 L CA -0.024 54.752 54.840 -0.107 0.000 0.866 57 L CB 0.189 42.206 42.059 -0.070 0.000 1.264 57 L HN 0.695 nan 8.230 nan 0.000 0.483 58 R N 0.191 120.651 120.500 -0.066 0.000 2.643 58 R HA 0.505 4.833 4.340 -0.021 0.000 0.269 58 R C -1.972 174.270 176.300 -0.096 0.000 1.037 58 R CA -0.559 55.520 56.100 -0.034 0.000 0.894 58 R CB 2.845 33.114 30.300 -0.052 0.000 1.238 58 R HN 0.005 nan 8.270 nan 0.000 0.459 59 I N 4.203 124.684 120.570 -0.149 0.000 2.441 59 I HA 0.468 4.625 4.170 -0.021 0.000 0.295 59 I C -1.601 174.406 176.117 -0.183 0.000 0.994 59 I CA -1.070 60.066 61.300 -0.273 0.000 1.144 59 I CB 1.576 39.218 38.000 -0.596 0.000 1.314 59 I HN 0.568 nan 8.210 nan 0.000 0.445 60 L N 7.864 129.014 121.223 -0.123 0.000 2.422 60 L HA 0.516 4.843 4.340 -0.021 0.000 0.264 60 L C -1.321 175.525 176.870 -0.040 0.000 0.984 60 L CA -0.377 54.412 54.840 -0.086 0.000 0.819 60 L CB 1.832 43.844 42.059 -0.077 0.000 1.330 60 L HN 0.587 nan 8.230 nan 0.000 0.410 61 N N 4.903 123.572 118.700 -0.051 0.000 2.439 61 N HA 0.275 5.002 4.740 -0.021 0.000 0.249 61 N C -0.047 175.422 175.510 -0.069 0.000 1.003 61 N CA -0.420 52.615 53.050 -0.023 0.000 0.942 61 N CB 0.875 39.341 38.487 -0.034 0.000 1.115 61 N HN 0.835 nan 8.380 nan 0.000 0.505 62 L N 1.737 122.875 121.223 -0.141 0.000 2.872 62 L HA 0.460 4.787 4.340 -0.021 0.000 0.245 62 L C 0.831 177.515 176.870 -0.311 0.000 1.211 62 L CA 0.134 54.831 54.840 -0.239 0.000 1.013 62 L CB -0.453 41.405 42.059 -0.335 0.000 1.326 62 L HN 0.646 nan 8.230 nan 0.000 0.525 63 G N 2.061 110.781 108.800 -0.133 0.000 2.363 63 G HA2 -0.370 3.577 3.960 -0.021 0.000 0.238 63 G HA3 -0.370 3.577 3.960 -0.021 0.000 0.238 63 G C 0.993 176.012 174.900 0.198 0.000 1.062 63 G CA 0.634 45.742 45.100 0.014 0.000 0.629 63 G HN 0.800 nan 8.290 nan 0.000 0.514 64 H N -0.036 119.141 119.070 0.177 0.000 2.827 64 H HA 0.716 5.277 4.556 0.008 0.000 0.269 64 H C 0.778 176.261 175.328 0.258 0.000 1.031 64 H CA 1.076 57.329 56.048 0.342 0.000 1.202 64 H CB 0.447 30.360 29.762 0.251 0.000 1.511 64 H HN 1.633 nan 8.280 nan 0.000 0.517 65 A N 1.026 123.822 122.820 -0.039 0.000 2.402 65 A HA 0.411 4.718 4.320 -0.021 0.000 0.295 65 A C -1.985 175.614 177.584 0.026 0.000 1.001 65 A CA -0.663 51.392 52.037 0.030 0.000 0.592 65 A CB 0.004 19.004 19.000 0.001 0.000 1.404 65 A HN 0.260 nan 8.150 nan 0.000 0.493 66 F N 0.079 120.074 119.950 0.076 0.000 2.508 66 F HA 0.879 5.380 4.527 -0.043 0.000 0.325 66 F C -0.477 175.311 175.800 -0.020 0.000 1.090 66 F CA -1.175 56.797 58.000 -0.048 0.000 0.945 66 F CB 1.372 40.298 39.000 -0.124 0.000 1.156 66 F HN 0.341 nan 8.300 nan 0.000 0.463 67 N N 1.587 120.314 118.700 0.045 0.000 2.362 67 N HA 0.519 5.246 4.740 -0.021 0.000 0.298 67 N C -1.421 173.995 175.510 -0.156 0.000 1.048 67 N CA -0.734 52.277 53.050 -0.064 0.000 0.858 67 N CB 2.392 40.836 38.487 -0.070 0.000 1.218 67 N HN 0.564 nan 8.380 nan 0.000 0.488 68 V N 2.323 121.993 119.914 -0.407 0.000 2.277 68 V HA 0.214 4.322 4.120 -0.021 0.000 0.269 68 V C 0.081 175.951 176.094 -0.374 0.000 1.036 68 V CA -0.581 61.395 62.300 -0.539 0.000 0.821 68 V CB 0.082 31.289 31.823 -1.027 0.000 1.052 68 V HN 0.545 nan 8.190 nan 0.000 0.462 69 E N 3.927 123.982 120.200 -0.241 0.000 2.343 69 E HA 0.537 4.874 4.350 -0.021 0.000 0.269 69 E C -1.142 175.336 176.600 -0.204 0.000 1.047 69 E CA -0.219 56.123 56.400 -0.097 0.000 0.874 69 E CB 1.302 30.957 29.700 -0.075 0.000 1.033 69 E HN 0.461 nan 8.360 nan 0.000 0.409 70 F N 0.473 120.411 119.950 -0.020 0.000 2.575 70 F HA 0.171 4.685 4.527 -0.021 0.000 0.330 70 F C 0.217 176.036 175.800 0.031 0.000 1.056 70 F CA -1.158 56.851 58.000 0.015 0.000 0.964 70 F CB 1.217 40.221 39.000 0.006 0.000 1.258 70 F HN 0.313 nan 8.300 nan 0.000 0.484 71 D N 1.094 121.622 120.400 0.214 0.000 2.325 71 D HA 0.116 4.743 4.640 -0.021 0.000 0.251 71 D C -0.197 176.211 176.300 0.181 0.000 1.196 71 D CA -0.221 53.871 54.000 0.153 0.000 0.866 71 D CB 0.468 41.331 40.800 0.106 0.000 1.101 71 D HN 0.514 nan 8.370 nan 0.000 0.476 72 D N 1.259 121.781 120.400 0.203 0.000 2.670 72 D HA -0.027 4.601 4.640 -0.021 0.000 0.255 72 D C 0.628 177.083 176.300 0.259 0.000 1.286 72 D CA -0.244 53.899 54.000 0.239 0.000 0.830 72 D CB -0.370 40.683 40.800 0.422 0.000 1.065 72 D HN 0.207 nan 8.370 nan 0.000 0.486 73 S N -1.120 114.687 115.700 0.178 0.000 2.562 73 S HA 0.077 4.534 4.470 -0.021 0.000 0.221 73 S C 0.669 175.338 174.600 0.115 0.000 0.975 73 S CA -0.023 58.271 58.200 0.157 0.000 0.918 73 S CB 0.015 63.282 63.200 0.111 0.000 0.772 73 S HN 0.302 nan 8.310 nan 0.000 0.531 74 Q N -0.179 119.672 119.800 0.084 0.000 2.590 74 Q HA 0.316 4.643 4.340 -0.021 0.000 0.295 74 Q C -1.806 174.199 176.000 0.009 0.000 0.973 74 Q CA -0.922 54.907 55.803 0.043 0.000 0.768 74 Q CB 0.961 29.724 28.738 0.042 0.000 1.479 74 Q HN 0.050 nan 8.270 nan 0.000 0.419 75 D N 1.595 121.987 120.400 -0.013 0.000 2.767 75 D HA 0.056 4.683 4.640 -0.021 0.000 0.231 75 D C 0.281 176.583 176.300 0.004 0.000 1.105 75 D CA 0.439 54.421 54.000 -0.031 0.000 1.024 75 D CB 0.361 41.137 40.800 -0.041 0.000 1.123 75 D HN 0.298 nan 8.370 nan 0.000 0.470 76 K N 0.234 120.648 120.400 0.023 0.000 2.067 76 K HA 0.095 4.402 4.320 -0.021 0.000 0.203 76 K C 0.830 177.469 176.600 0.066 0.000 1.048 76 K CA 0.550 56.866 56.287 0.049 0.000 0.954 76 K CB 0.490 33.031 32.500 0.069 0.000 0.737 76 K HN 0.095 nan 8.250 nan 0.000 0.444 77 A N 1.763 124.617 122.820 0.057 0.000 2.340 77 A HA 0.481 4.789 4.320 -0.021 0.000 0.297 77 A C -0.542 177.134 177.584 0.153 0.000 1.195 77 A CA -0.705 51.399 52.037 0.112 0.000 0.769 77 A CB 0.814 19.751 19.000 -0.106 0.000 1.163 77 A HN 0.031 nan 8.150 nan 0.000 0.472 78 V N 0.457 120.492 119.914 0.201 0.000 3.040 78 V HA 0.915 5.022 4.120 -0.021 0.000 0.312 78 V C -1.115 175.015 176.094 0.061 0.000 1.115 78 V CA -1.043 61.334 62.300 0.129 0.000 0.998 78 V CB 1.765 33.597 31.823 0.016 0.000 1.042 78 V HN 0.963 nan 8.190 nan 0.000 0.433 79 L N 2.296 123.491 121.223 -0.047 0.000 2.362 79 L HA 0.825 5.152 4.340 -0.021 0.000 0.275 79 L C -0.336 176.435 176.870 -0.166 0.000 0.998 79 L CA -0.002 54.691 54.840 -0.245 0.000 0.820 79 L CB 1.402 43.091 42.059 -0.617 0.000 1.270 79 L HN 0.971 nan 8.230 nan 0.000 0.415 80 K N 2.655 122.952 120.400 -0.172 0.000 2.430 80 K HA 0.868 5.176 4.320 -0.021 0.000 0.268 80 K C -0.256 176.257 176.600 -0.144 0.000 1.043 80 K CA -0.606 55.613 56.287 -0.114 0.000 0.899 80 K CB 1.737 34.196 32.500 -0.068 0.000 1.472 80 K HN 0.892 nan 8.250 nan 0.000 0.451 81 G N 0.059 108.799 108.800 -0.100 0.000 2.562 81 G HA2 0.042 3.989 3.960 -0.021 0.000 0.250 81 G HA3 0.042 3.989 3.960 -0.021 0.000 0.250 81 G C 0.494 175.322 174.900 -0.120 0.000 1.269 81 G CA 0.095 45.143 45.100 -0.087 0.000 0.919 81 G HN 1.335 nan 8.290 nan 0.000 0.574 82 G N -0.855 107.901 108.800 -0.073 0.000 2.574 82 G HA2 -0.029 3.919 3.960 -0.021 0.000 0.286 82 G HA3 -0.029 3.919 3.960 -0.021 0.000 0.286 82 G C -0.515 174.376 174.900 -0.016 0.000 1.212 82 G CA 1.603 46.664 45.100 -0.064 0.000 0.979 82 G HN 1.558 nan 8.290 nan 0.000 0.557 83 P HA 0.286 nan 4.420 nan 0.000 0.257 83 P C 0.594 177.856 177.300 -0.063 0.000 1.281 83 P CA 0.156 63.245 63.100 -0.018 0.000 0.826 83 P CB 0.006 31.714 31.700 0.014 0.000 1.237 84 L N 0.694 121.843 121.223 -0.122 0.000 2.375 84 L HA 0.355 4.683 4.340 -0.021 0.000 0.271 84 L C 0.269 177.138 176.870 -0.002 0.000 1.107 84 L CA -0.172 54.600 54.840 -0.114 0.000 0.806 84 L CB 0.561 42.454 42.059 -0.278 0.000 1.146 84 L HN -0.213 nan 8.230 nan 0.000 0.447 85 D N 2.999 123.450 120.400 0.084 0.000 2.454 85 D HA 0.553 5.180 4.640 -0.021 0.000 0.247 85 D C 0.269 176.624 176.300 0.092 0.000 1.129 85 D CA 0.141 54.182 54.000 0.068 0.000 0.877 85 D CB 1.906 42.731 40.800 0.042 0.000 1.082 85 D HN 0.791 nan 8.370 nan 0.000 0.537 86 G N 1.568 110.403 108.800 0.058 0.000 2.373 86 G HA2 -0.079 3.869 3.960 -0.021 0.000 0.634 86 G HA3 -0.079 3.869 3.960 -0.021 0.000 0.634 86 G C -0.833 174.100 174.900 0.055 0.000 1.267 86 G CA -0.958 44.146 45.100 0.007 0.000 1.008 86 G HN 0.306 nan 8.290 nan 0.000 0.497 87 T N 0.758 115.278 114.554 -0.056 0.000 2.797 87 T HA 0.638 4.975 4.350 -0.021 0.000 0.279 87 T C -1.240 173.379 174.700 -0.135 0.000 0.991 87 T CA -0.041 62.039 62.100 -0.033 0.000 0.979 87 T CB 1.176 69.988 68.868 -0.093 0.000 0.943 87 T HN 0.481 nan 8.240 nan 0.000 0.444 88 Y N 1.898 122.097 120.300 -0.168 0.000 2.341 88 Y HA 0.475 5.011 4.550 -0.022 0.000 0.338 88 Y C 0.805 176.598 175.900 -0.179 0.000 0.965 88 Y CA -1.140 56.854 58.100 -0.176 0.000 1.108 88 Y CB 1.175 39.565 38.460 -0.117 0.000 1.180 88 Y HN 0.353 nan 8.280 nan 0.000 0.458 89 R N 2.708 123.021 120.500 -0.312 0.000 2.297 89 R HA 0.370 4.698 4.340 -0.021 0.000 0.308 89 R C -0.887 175.326 176.300 -0.144 0.000 1.029 89 R CA -1.118 54.792 56.100 -0.316 0.000 0.929 89 R CB 1.161 31.044 30.300 -0.695 0.000 1.046 89 R HN 0.540 nan 8.270 nan 0.000 0.461 90 L N 4.240 125.439 121.223 -0.041 0.000 2.462 90 L HA 0.063 4.390 4.340 -0.021 0.000 0.272 90 L C 0.552 177.345 176.870 -0.128 0.000 1.166 90 L CA 0.858 55.505 54.840 -0.321 0.000 0.880 90 L CB 0.454 42.178 42.059 -0.558 0.000 1.142 90 L HN 0.808 nan 8.230 nan 0.000 0.473 91 I N 2.378 122.938 120.570 -0.018 0.000 3.718 91 I HA 0.169 4.326 4.170 -0.021 0.000 0.297 91 I C -0.140 176.056 176.117 0.132 0.000 1.220 91 I CA 0.045 61.438 61.300 0.155 0.000 1.381 91 I CB 0.280 38.435 38.000 0.258 0.000 1.238 91 I HN 0.897 nan 8.210 nan 0.000 0.448 92 Q N 0.342 120.184 119.800 0.070 0.000 2.685 92 Q HA 0.449 4.776 4.340 -0.021 0.000 0.301 92 Q C -1.203 174.881 176.000 0.140 0.000 0.924 92 Q CA -0.778 55.102 55.803 0.130 0.000 0.755 92 Q CB 1.570 30.336 28.738 0.046 0.000 1.470 92 Q HN 0.149 nan 8.270 nan 0.000 0.434 93 F N -1.550 118.497 119.950 0.161 0.000 2.613 93 F HA 0.894 5.412 4.527 -0.014 0.000 0.310 93 F C -1.070 174.726 175.800 -0.006 0.000 1.085 93 F CA -0.630 57.379 58.000 0.014 0.000 0.945 93 F CB 1.860 40.816 39.000 -0.074 0.000 1.298 93 F HN 0.880 nan 8.300 nan 0.000 0.455 94 H N -0.524 118.622 119.070 0.126 0.000 2.933 94 H HA 0.666 5.213 4.556 -0.015 0.000 0.310 94 H C -2.255 172.916 175.328 -0.263 0.000 1.351 94 H CA -1.174 54.807 56.048 -0.113 0.000 1.137 94 H CB 1.796 31.498 29.762 -0.099 0.000 1.853 94 H HN 0.655 nan 8.280 nan 0.000 0.539 95 F N -0.281 119.638 119.950 -0.052 0.000 2.611 95 F HA 0.497 5.007 4.527 -0.028 0.000 0.324 95 F C 0.078 175.930 175.800 0.087 0.000 1.061 95 F CA -0.672 57.407 58.000 0.133 0.000 0.954 95 F CB 1.928 41.191 39.000 0.438 0.000 1.301 95 F HN 0.431 nan 8.300 nan 0.000 0.482 96 H N 0.076 119.494 119.070 0.579 0.000 2.667 96 H HA 0.364 4.910 4.556 -0.015 0.000 0.353 96 H C -1.550 174.083 175.328 0.509 0.000 1.072 96 H CA -0.974 55.291 56.048 0.361 0.000 1.214 96 H CB 2.083 32.005 29.762 0.266 0.000 1.600 96 H HN 0.826 nan 8.280 nan 0.000 0.527 97 W N 1.684 123.226 121.300 0.403 0.000 3.047 97 W HA 0.718 5.355 4.660 -0.039 0.000 0.341 97 W C -0.701 176.005 176.519 0.310 0.000 1.225 97 W CA -1.330 56.189 57.345 0.290 0.000 1.150 97 W CB 0.624 30.246 29.460 0.269 0.000 1.470 97 W HN 0.684 nan 8.180 nan 0.000 0.578 98 G N -0.295 108.757 108.800 0.420 0.000 2.705 98 G HA2 0.422 4.370 3.960 -0.021 0.000 0.299 98 G HA3 0.422 4.370 3.960 -0.021 0.000 0.299 98 G C 0.200 175.318 174.900 0.362 0.000 1.315 98 G CA -0.417 44.897 45.100 0.356 0.000 1.045 98 G HN 0.896 nan 8.290 nan 0.000 0.517 99 S N -1.543 114.331 115.700 0.291 0.000 2.501 99 S HA 0.300 4.757 4.470 -0.021 0.000 0.220 99 S C 0.660 175.363 174.600 0.172 0.000 0.997 99 S CA 0.036 58.374 58.200 0.231 0.000 0.919 99 S CB -0.274 63.044 63.200 0.197 0.000 0.778 99 S HN 0.301 nan 8.310 nan 0.000 0.523 100 L N 0.849 122.164 121.223 0.153 0.000 2.350 100 L HA 0.490 4.817 4.340 -0.021 0.000 0.260 100 L C -0.037 176.877 176.870 0.073 0.000 1.015 100 L CA -0.914 53.984 54.840 0.097 0.000 0.821 100 L CB 1.588 43.694 42.059 0.079 0.000 1.370 100 L HN -0.149 nan 8.230 nan 0.000 0.416 101 D N 1.263 121.688 120.400 0.042 0.000 2.310 101 D HA -0.079 4.548 4.640 -0.021 0.000 0.212 101 D C 1.643 177.939 176.300 -0.007 0.000 0.965 101 D CA 1.154 55.166 54.000 0.021 0.000 0.879 101 D CB 0.140 40.944 40.800 0.007 0.000 0.921 101 D HN 0.833 nan 8.370 nan 0.000 0.510 102 G N 0.174 108.964 108.800 -0.017 0.000 2.920 102 G HA2 -0.017 3.931 3.960 -0.021 0.000 0.208 102 G HA3 -0.017 3.931 3.960 -0.021 0.000 0.208 102 G C 0.521 175.358 174.900 -0.105 0.000 1.159 102 G CA -0.010 45.054 45.100 -0.059 0.000 0.784 102 G HN 0.354 nan 8.290 nan 0.000 0.535 103 Q N -3.377 116.361 119.800 -0.103 0.000 2.534 103 Q HA 0.610 4.938 4.340 -0.021 0.000 0.290 103 Q C 0.101 175.935 176.000 -0.276 0.000 0.991 103 Q CA -0.524 55.119 55.803 -0.267 0.000 0.783 103 Q CB 1.507 30.117 28.738 -0.212 0.000 1.470 103 Q HN 0.364 nan 8.270 nan 0.000 0.406 104 G N 0.535 108.932 108.800 -0.673 0.000 3.345 104 G HA2 -0.166 3.781 3.960 -0.021 0.000 0.199 104 G HA3 -0.166 3.781 3.960 -0.021 0.000 0.199 104 G C 0.078 174.824 174.900 -0.256 0.000 1.057 104 G CA 0.073 44.936 45.100 -0.395 0.000 0.865 104 G HN 1.141 nan 8.290 nan 0.000 0.449 105 S N 0.549 116.159 115.700 -0.150 0.000 2.593 105 S HA 0.579 5.036 4.470 -0.021 0.000 0.269 105 S C 0.852 175.481 174.600 0.049 0.000 1.334 105 S CA 0.686 58.965 58.200 0.132 0.000 1.015 105 S CB 2.000 65.421 63.200 0.369 0.000 0.912 105 S HN 0.398 nan 8.310 nan 0.000 0.541 106 E N 0.707 121.035 120.200 0.214 0.000 2.079 106 E HA 0.043 4.380 4.350 -0.021 0.000 0.191 106 E C -0.083 176.558 176.600 0.068 0.000 0.961 106 E CA 0.454 56.941 56.400 0.145 0.000 0.823 106 E CB -0.180 29.564 29.700 0.074 0.000 0.789 106 E HN 0.774 nan 8.360 nan 0.000 0.459 107 H N 0.681 119.887 119.070 0.228 0.000 2.607 107 H HA 0.155 4.698 4.556 -0.022 0.000 0.367 107 H C 0.074 175.567 175.328 0.276 0.000 1.181 107 H CA 0.454 56.639 56.048 0.228 0.000 1.402 107 H CB 0.971 30.916 29.762 0.305 0.000 1.474 107 H HN 0.022 nan 8.280 nan 0.000 0.596 108 T N -1.220 113.465 114.554 0.218 0.000 2.906 108 T HA 0.604 4.941 4.350 -0.021 0.000 0.295 108 T C -0.919 173.771 174.700 -0.017 0.000 1.075 108 T CA -1.016 61.105 62.100 0.034 0.000 1.005 108 T CB 1.210 70.050 68.868 -0.048 0.000 1.136 108 T HN 0.272 nan 8.240 nan 0.000 0.498 109 V N 2.457 122.305 119.914 -0.110 0.000 2.349 109 V HA 0.364 4.471 4.120 -0.021 0.000 0.284 109 V C -0.464 175.557 176.094 -0.122 0.000 1.014 109 V CA -0.586 61.633 62.300 -0.134 0.000 0.826 109 V CB 0.667 32.454 31.823 -0.061 0.000 1.009 109 V HN 1.121 nan 8.190 nan 0.000 0.431 110 D N 4.809 125.137 120.400 -0.121 0.000 2.723 110 D HA -0.169 4.458 4.640 -0.021 0.000 0.236 110 D C 1.030 177.284 176.300 -0.077 0.000 1.138 110 D CA 0.905 54.861 54.000 -0.073 0.000 0.676 110 D CB -0.425 40.358 40.800 -0.029 0.000 1.069 110 D HN 0.826 nan 8.370 nan 0.000 0.430 111 K N -2.696 117.650 120.400 -0.090 0.000 3.547 111 K HA -0.263 4.045 4.320 -0.021 0.000 0.309 111 K C 0.552 177.075 176.600 -0.129 0.000 1.324 111 K CA 1.315 57.548 56.287 -0.090 0.000 0.988 111 K CB -1.410 31.049 32.500 -0.068 0.000 1.261 111 K HN 0.594 nan 8.250 nan 0.000 0.444 112 K N 2.337 122.634 120.400 -0.172 0.000 2.339 112 K HA 0.154 4.462 4.320 -0.021 0.000 0.286 112 K C -0.375 176.010 176.600 -0.358 0.000 1.050 112 K CA 0.028 56.148 56.287 -0.277 0.000 0.956 112 K CB 0.567 32.862 32.500 -0.341 0.000 0.990 112 K HN -0.014 nan 8.250 nan 0.000 0.475 113 K N 3.155 123.336 120.400 -0.365 0.000 2.138 113 K HA 0.228 4.536 4.320 -0.021 0.000 0.263 113 K C -1.000 175.333 176.600 -0.446 0.000 0.965 113 K CA -0.668 55.419 56.287 -0.334 0.000 0.868 113 K CB 0.984 33.306 32.500 -0.296 0.000 1.083 113 K HN 0.392 nan 8.250 nan 0.000 0.443 114 Y N -0.324 119.866 120.300 -0.183 0.000 2.519 114 Y HA 0.242 4.779 4.550 -0.022 0.000 0.324 114 Y C 1.220 177.092 175.900 -0.047 0.000 1.214 114 Y CA -0.314 57.728 58.100 -0.096 0.000 1.260 114 Y CB 1.436 39.877 38.460 -0.031 0.000 1.311 114 Y HN 0.744 nan 8.280 nan 0.000 0.505 115 A N 1.020 123.944 122.820 0.174 0.000 2.015 115 A HA 0.355 4.663 4.320 -0.021 0.000 0.219 115 A C 0.758 178.445 177.584 0.171 0.000 1.163 115 A CA 1.670 53.773 52.037 0.109 0.000 0.646 115 A CB -0.507 18.539 19.000 0.077 0.000 0.806 115 A HN 0.761 nan 8.150 nan 0.000 0.448 116 A N -1.762 121.209 122.820 0.250 0.000 2.564 116 A HA 0.663 4.970 4.320 -0.021 0.000 0.291 116 A C -1.036 176.779 177.584 0.384 0.000 1.102 116 A CA -0.247 51.996 52.037 0.343 0.000 0.660 116 A CB 0.732 19.930 19.000 0.331 0.000 1.283 116 A HN 0.215 nan 8.150 nan 0.000 0.430 117 E N 0.025 120.471 120.200 0.411 0.000 2.290 117 E HA 0.512 4.850 4.350 -0.021 0.000 0.274 117 E C -2.020 174.672 176.600 0.154 0.000 0.889 117 E CA -0.635 55.928 56.400 0.271 0.000 0.760 117 E CB 1.770 31.611 29.700 0.235 0.000 1.206 117 E HN 0.743 nan 8.360 nan 0.000 0.419 118 L N 4.594 125.838 121.223 0.035 0.000 2.289 118 L HA 0.427 4.754 4.340 -0.021 0.000 0.285 118 L C -1.449 175.348 176.870 -0.122 0.000 1.049 118 L CA -0.067 54.619 54.840 -0.257 0.000 0.804 118 L CB 0.973 42.861 42.059 -0.285 0.000 1.195 118 L HN 0.628 nan 8.230 nan 0.000 0.428 119 H N 5.526 124.436 119.070 -0.266 0.000 2.646 119 H HA 0.466 5.008 4.556 -0.022 0.000 0.328 119 H C -1.083 174.146 175.328 -0.166 0.000 0.998 119 H CA -0.842 55.111 56.048 -0.158 0.000 1.225 119 H CB 1.425 31.091 29.762 -0.160 0.000 1.457 119 H HN 0.490 nan 8.280 nan 0.000 0.505 120 L N 4.645 125.916 121.223 0.080 0.000 2.262 120 L HA 0.271 4.598 4.340 -0.021 0.000 0.288 120 L C -0.444 176.423 176.870 -0.004 0.000 1.035 120 L CA -0.718 54.149 54.840 0.045 0.000 0.820 120 L CB 1.193 43.309 42.059 0.095 0.000 1.204 120 L HN 0.363 nan 8.230 nan 0.000 0.424 121 V N 2.782 122.667 119.914 -0.048 0.000 2.407 121 V HA 0.354 4.461 4.120 -0.021 0.000 0.278 121 V C -0.447 175.593 176.094 -0.090 0.000 1.037 121 V CA -0.620 61.700 62.300 0.034 0.000 0.900 121 V CB 0.768 32.705 31.823 0.191 0.000 0.983 121 V HN 0.625 nan 8.190 nan 0.000 0.459 122 H N 3.399 122.570 119.070 0.167 0.000 2.690 122 H HA 0.649 5.194 4.556 -0.018 0.000 0.368 122 H C -0.726 174.839 175.328 0.396 0.000 1.150 122 H CA -0.695 55.475 56.048 0.203 0.000 1.174 122 H CB 1.602 31.434 29.762 0.118 0.000 1.684 122 H HN 0.789 nan 8.280 nan 0.000 0.538 123 W N 1.104 122.630 121.300 0.377 0.000 2.761 123 W HA 0.431 5.078 4.660 -0.022 0.000 0.340 123 W C -0.671 175.835 176.519 -0.022 0.000 1.072 123 W CA -0.922 56.572 57.345 0.248 0.000 1.215 123 W CB 0.957 30.564 29.460 0.245 0.000 1.420 123 W HN 0.452 nan 8.180 nan 0.000 0.519 124 N N 3.141 121.779 118.700 -0.103 0.000 2.427 124 N HA -0.011 4.716 4.740 -0.021 0.000 0.269 124 N C 0.647 176.071 175.510 -0.144 0.000 1.235 124 N CA 0.581 53.223 53.050 -0.679 0.000 0.934 124 N CB 0.865 38.998 38.487 -0.591 0.000 1.121 124 N HN 0.539 nan 8.380 nan 0.000 0.480 128 Y N 1.722 122.071 120.300 0.081 0.000 2.485 128 Y HA 0.416 4.953 4.550 -0.021 0.000 0.260 128 Y C 1.757 177.703 175.900 0.076 0.000 1.173 128 Y CA 0.223 58.358 58.100 0.058 0.000 1.252 128 Y CB 0.937 39.411 38.460 0.024 0.000 1.123 128 Y HN 0.462 nan 8.280 nan 0.000 0.524 129 G N 0.939 109.918 108.800 0.297 0.000 4.655 129 G HA2 -0.363 3.585 3.960 -0.021 0.000 0.220 129 G HA3 -0.363 3.585 3.960 -0.021 0.000 0.220 129 G C -0.104 174.871 174.900 0.125 0.000 1.403 129 G CA 0.632 45.871 45.100 0.232 0.000 0.931 129 G HN 0.489 nan 8.290 nan 0.000 0.654 130 D N -1.279 118.961 120.400 -0.266 0.000 2.581 130 D HA 0.614 5.242 4.640 -0.021 0.000 0.232 130 D C 0.645 176.405 176.300 -0.899 0.000 1.143 130 D CA -0.345 53.179 54.000 -0.793 0.000 0.881 130 D CB 0.548 41.147 40.800 -0.336 0.000 1.500 130 D HN 0.328 nan 8.370 nan 0.000 0.458 131 F N 1.437 120.586 119.950 -1.335 0.000 2.091 131 F HA -0.036 4.481 4.527 -0.017 0.000 0.299 131 F C 2.182 177.749 175.800 -0.388 0.000 1.103 131 F CA 2.598 60.082 58.000 -0.860 0.000 1.228 131 F CB -0.465 38.141 39.000 -0.657 0.000 0.984 131 F HN 0.542 nan 8.300 nan 0.000 0.477 132 G N 0.324 108.999 108.800 -0.209 0.000 2.469 132 G HA2 -0.270 3.677 3.960 -0.021 0.000 0.219 132 G HA3 -0.270 3.677 3.960 -0.021 0.000 0.219 132 G C 1.728 176.474 174.900 -0.256 0.000 1.150 132 G CA 0.967 45.956 45.100 -0.185 0.000 0.763 132 G HN 0.229 nan 8.290 nan 0.000 0.561 133 K N 0.862 121.118 120.400 -0.241 0.000 2.116 133 K HA 0.211 4.518 4.320 -0.021 0.000 0.203 133 K C 2.837 179.243 176.600 -0.324 0.000 1.052 133 K CA 0.980 57.138 56.287 -0.216 0.000 0.952 133 K CB -0.859 31.572 32.500 -0.114 0.000 0.729 133 K HN 0.254 nan 8.250 nan 0.000 0.446 134 A N 1.718 124.352 122.820 -0.310 0.000 1.940 134 A HA -0.142 4.165 4.320 -0.021 0.000 0.219 134 A C 2.271 179.626 177.584 -0.381 0.000 1.176 134 A CA 2.048 53.911 52.037 -0.289 0.000 0.631 134 A CB -0.889 18.086 19.000 -0.042 0.000 0.814 134 A HN 0.158 nan 8.150 nan 0.000 0.446 135 V N -2.699 116.929 119.914 -0.477 0.000 3.241 135 V HA -0.155 3.952 4.120 -0.021 0.000 0.269 135 V C 1.541 177.471 176.094 -0.273 0.000 1.151 135 V CA 1.885 63.945 62.300 -0.400 0.000 1.158 135 V CB -1.040 30.493 31.823 -0.484 0.000 0.764 135 V HN 0.636 nan 8.190 nan 0.000 0.508 136 Q N -0.049 119.576 119.800 -0.291 0.000 2.360 136 Q HA 0.215 4.542 4.340 -0.021 0.000 0.202 136 Q C 0.079 175.928 176.000 -0.251 0.000 0.915 136 Q CA 0.080 55.746 55.803 -0.228 0.000 0.943 136 Q CB 0.323 28.938 28.738 -0.206 0.000 1.064 136 Q HN 0.643 nan 8.270 nan 0.000 0.511 137 Q N 0.268 119.868 119.800 -0.333 0.000 2.345 137 Q HA 0.211 4.538 4.340 -0.021 0.000 0.268 137 Q C -1.917 174.003 176.000 -0.133 0.000 1.054 137 Q CA -2.199 53.415 55.803 -0.315 0.000 0.835 137 Q CB 1.314 29.614 28.738 -0.730 0.000 1.339 137 Q HN -0.088 nan 8.270 nan 0.000 0.447 138 P HA -0.127 nan 4.420 nan 0.000 0.222 138 P C 0.077 177.411 177.300 0.056 0.000 1.147 138 P CA 1.278 64.385 63.100 0.012 0.000 0.790 138 P CB 0.408 32.125 31.700 0.029 0.000 0.780 139 D N -1.474 118.996 120.400 0.117 0.000 2.696 139 D HA 0.151 4.778 4.640 -0.021 0.000 0.269 139 D C 1.539 178.033 176.300 0.323 0.000 1.319 139 D CA -0.512 53.611 54.000 0.206 0.000 0.826 139 D CB -0.874 40.062 40.800 0.226 0.000 1.086 139 D HN 0.007 nan 8.370 nan 0.000 0.481 140 G N 0.220 109.135 108.800 0.191 0.000 2.430 140 G HA2 0.129 4.076 3.960 -0.021 0.000 0.216 140 G HA3 0.129 4.076 3.960 -0.021 0.000 0.216 140 G C 0.627 175.696 174.900 0.282 0.000 1.146 140 G CA 0.294 45.510 45.100 0.192 0.000 0.793 140 G HN 0.288 nan 8.290 nan 0.000 0.537 141 L N -0.350 121.014 121.223 0.235 0.000 2.341 141 L HA 0.737 5.065 4.340 -0.021 0.000 0.267 141 L C -0.687 176.243 176.870 0.101 0.000 1.009 141 L CA -1.143 53.848 54.840 0.251 0.000 0.819 141 L CB 2.516 44.619 42.059 0.073 0.000 1.323 141 L HN 0.008 nan 8.230 nan 0.000 0.425 142 A N 2.102 124.930 122.820 0.013 0.000 2.605 142 A HA 0.644 4.952 4.320 -0.021 0.000 0.293 142 A C -0.985 176.449 177.584 -0.249 0.000 1.216 142 A CA -0.381 51.448 52.037 -0.345 0.000 0.742 142 A CB 1.012 19.510 19.000 -0.836 0.000 1.170 142 A HN 0.323 nan 8.150 nan 0.000 0.443 143 V N 3.085 122.713 119.914 -0.476 0.000 2.407 143 V HA 0.343 4.451 4.120 -0.021 0.000 0.278 143 V C -0.153 175.763 176.094 -0.297 0.000 1.037 143 V CA -0.483 61.539 62.300 -0.464 0.000 0.900 143 V CB 1.269 32.414 31.823 -1.128 0.000 0.983 143 V HN 0.763 nan 8.190 nan 0.000 0.459 144 L N 5.277 126.471 121.223 -0.047 0.000 2.264 144 L HA 0.765 5.093 4.340 -0.021 0.000 0.289 144 L C 0.571 177.500 176.870 0.100 0.000 1.044 144 L CA 0.413 55.255 54.840 0.002 0.000 0.807 144 L CB 0.854 42.939 42.059 0.043 0.000 1.192 144 L HN 0.706 nan 8.230 nan 0.000 0.425 145 G N 6.368 115.246 108.800 0.129 0.000 2.372 145 G HA2 0.640 4.587 3.960 -0.021 0.000 0.323 145 G HA3 0.640 4.587 3.960 -0.021 0.000 0.323 145 G C -0.947 173.890 174.900 -0.106 0.000 1.152 145 G CA -0.418 44.780 45.100 0.162 0.000 0.906 145 G HN 0.577 nan 8.290 nan 0.000 0.460 146 I N 1.690 122.186 120.570 -0.124 0.000 2.466 146 I HA 0.323 4.481 4.170 -0.021 0.000 0.289 146 I C -0.816 175.192 176.117 -0.182 0.000 1.026 146 I CA -0.685 60.507 61.300 -0.181 0.000 1.078 146 I CB 2.077 40.045 38.000 -0.054 0.000 1.249 146 I HN 0.245 nan 8.210 nan 0.000 0.429 147 F N 5.944 125.856 119.950 -0.064 0.000 2.389 147 F HA 0.410 4.924 4.527 -0.022 0.000 0.337 147 F C -0.056 175.666 175.800 -0.131 0.000 1.112 147 F CA -0.413 57.466 58.000 -0.201 0.000 1.192 147 F CB 0.651 39.184 39.000 -0.780 0.000 1.185 147 F HN 0.152 nan 8.300 nan 0.000 0.552 148 L N 3.395 124.739 121.223 0.201 0.000 2.333 148 L HA 0.453 4.780 4.340 -0.021 0.000 0.280 148 L C -0.372 176.620 176.870 0.204 0.000 1.004 148 L CA -0.658 54.280 54.840 0.163 0.000 0.820 148 L CB 1.726 43.880 42.059 0.157 0.000 1.247 148 L HN 0.596 nan 8.230 nan 0.000 0.416 149 K N 1.977 122.480 120.400 0.171 0.000 2.267 149 K HA 0.792 5.100 4.320 -0.021 0.000 0.246 149 K C -1.178 175.473 176.600 0.085 0.000 0.954 149 K CA -0.919 55.484 56.287 0.194 0.000 0.824 149 K CB 2.035 34.681 32.500 0.244 0.000 1.167 149 K HN 0.165 nan 8.250 nan 0.000 0.431 150 V N 2.032 121.978 119.914 0.054 0.000 2.455 150 V HA 0.449 4.556 4.120 -0.021 0.000 0.273 150 V C 0.576 176.679 176.094 0.016 0.000 1.045 150 V CA 0.705 63.013 62.300 0.013 0.000 0.976 150 V CB 0.233 32.054 31.823 -0.002 0.000 0.993 150 V HN 1.103 nan 8.190 nan 0.000 0.475 151 G N 3.667 112.472 108.800 0.008 0.000 3.218 151 G HA2 0.228 4.175 3.960 -0.021 0.000 0.143 151 G HA3 0.228 4.175 3.960 -0.021 0.000 0.143 151 G C -0.245 174.657 174.900 0.004 0.000 1.220 151 G CA -0.118 44.988 45.100 0.010 0.000 1.382 151 G HN 0.540 nan 8.290 nan 0.000 0.682 152 S N 0.717 116.422 115.700 0.009 0.000 2.603 152 S HA 0.622 5.080 4.470 -0.021 0.000 0.268 152 S C 0.653 175.256 174.600 0.005 0.000 1.317 152 S CA 0.199 58.403 58.200 0.007 0.000 1.012 152 S CB 1.302 64.509 63.200 0.010 0.000 0.926 152 S HN 1.124 nan 8.310 nan 0.000 0.539 153 A N 1.591 124.414 122.820 0.004 0.000 2.386 153 A HA 0.472 4.779 4.320 -0.021 0.000 0.248 153 A C 0.103 177.699 177.584 0.019 0.000 1.082 153 A CA -0.191 51.849 52.037 0.005 0.000 0.789 153 A CB 0.081 19.085 19.000 0.006 0.000 1.025 153 A HN 0.562 nan 8.150 nan 0.000 0.490 154 K N 2.248 122.666 120.400 0.029 0.000 2.334 154 K HA 0.466 4.774 4.320 -0.021 0.000 0.265 154 K C -2.325 174.317 176.600 0.070 0.000 1.039 154 K CA -2.215 54.103 56.287 0.052 0.000 0.920 154 K CB 1.152 33.694 32.500 0.069 0.000 1.160 154 K HN 0.275 nan 8.250 nan 0.000 0.451 155 P HA -0.155 nan 4.420 nan 0.000 0.216 155 P C 0.872 178.235 177.300 0.104 0.000 1.157 155 P CA 1.354 64.495 63.100 0.068 0.000 0.880 155 P CB 0.238 31.966 31.700 0.046 0.000 0.791 156 G N -1.116 107.749 108.800 0.109 0.000 2.625 156 G HA2 -0.162 3.785 3.960 -0.021 0.000 0.214 156 G HA3 -0.162 3.785 3.960 -0.021 0.000 0.214 156 G C 1.249 176.338 174.900 0.316 0.000 1.132 156 G CA 0.185 45.374 45.100 0.148 0.000 0.782 156 G HN 0.246 nan 8.290 nan 0.000 0.538 157 L N -0.719 120.671 121.223 0.278 0.000 2.515 157 L HA 0.343 4.671 4.340 -0.021 0.000 0.223 157 L C 2.428 179.463 176.870 0.274 0.000 1.079 157 L CA 0.871 55.912 54.840 0.335 0.000 0.857 157 L CB 0.084 42.285 42.059 0.236 0.000 1.050 157 L HN 0.140 nan 8.230 nan 0.000 0.476 158 Q N 0.704 120.626 119.800 0.203 0.000 2.152 158 Q HA -0.297 4.030 4.340 -0.021 0.000 0.206 158 Q C 2.217 178.321 176.000 0.175 0.000 0.985 158 Q CA 2.221 58.112 55.803 0.148 0.000 0.863 158 Q CB -0.277 28.525 28.738 0.107 0.000 0.904 158 Q HN 0.555 nan 8.270 nan 0.000 0.422 159 K N -1.097 119.467 120.400 0.273 0.000 2.103 159 K HA -0.120 4.188 4.320 -0.021 0.000 0.207 159 K C 1.737 178.530 176.600 0.322 0.000 1.048 159 K CA 1.439 57.917 56.287 0.319 0.000 0.930 159 K CB 0.005 32.773 32.500 0.447 0.000 0.716 159 K HN 0.153 nan 8.250 nan 0.000 0.444 160 V N 0.510 120.581 119.914 0.261 0.000 2.379 160 V HA -0.194 3.913 4.120 -0.021 0.000 0.245 160 V C 2.276 178.275 176.094 -0.157 0.000 1.044 160 V CA 1.338 63.621 62.300 -0.028 0.000 1.036 160 V CB -0.048 31.804 31.823 0.047 0.000 0.664 160 V HN 0.150 nan 8.190 nan 0.000 0.453 161 V N 0.268 120.171 119.914 -0.018 0.000 2.343 161 V HA -0.258 3.849 4.120 -0.021 0.000 0.247 161 V C 2.233 178.273 176.094 -0.091 0.000 1.051 161 V CA 2.158 64.427 62.300 -0.051 0.000 1.036 161 V CB -0.670 31.177 31.823 0.040 0.000 0.654 161 V HN 0.567 nan 8.190 nan 0.000 0.451 162 D N 0.225 120.608 120.400 -0.029 0.000 2.219 162 D HA -0.096 4.531 4.640 -0.021 0.000 0.205 162 D C 1.974 178.233 176.300 -0.068 0.000 0.970 162 D CA 1.650 55.633 54.000 -0.027 0.000 0.851 162 D CB 0.013 40.828 40.800 0.026 0.000 0.943 162 D HN 0.564 nan 8.370 nan 0.000 0.488 163 V N -1.639 118.206 119.914 -0.115 0.000 3.608 163 V HA 0.084 4.191 4.120 -0.021 0.000 0.269 163 V C 2.154 178.081 176.094 -0.279 0.000 1.245 163 V CA 0.251 62.454 62.300 -0.163 0.000 1.138 163 V CB -0.669 31.057 31.823 -0.163 0.000 0.841 163 V HN 0.039 nan 8.190 nan 0.000 0.451 164 L N 0.167 121.175 121.223 -0.359 0.000 2.127 164 L HA -0.131 4.196 4.340 -0.021 0.000 0.211 164 L C 2.475 179.180 176.870 -0.275 0.000 1.089 164 L CA 1.908 56.486 54.840 -0.436 0.000 0.757 164 L CB -0.827 40.928 42.059 -0.508 0.000 0.899 164 L HN 0.346 nan 8.230 nan 0.000 0.434 165 D N -0.169 120.118 120.400 -0.188 0.000 2.178 165 D HA -0.141 4.486 4.640 -0.021 0.000 0.201 165 D C 2.264 178.494 176.300 -0.116 0.000 0.980 165 D CA 1.765 55.689 54.000 -0.127 0.000 0.842 165 D CB 0.078 40.825 40.800 -0.089 0.000 0.948 165 D HN 0.415 nan 8.370 nan 0.000 0.472 166 S N 0.498 116.121 115.700 -0.129 0.000 2.561 166 S HA -0.040 4.418 4.470 -0.021 0.000 0.225 166 S C 1.528 176.057 174.600 -0.119 0.000 0.977 166 S CA -0.072 58.064 58.200 -0.106 0.000 0.926 166 S CB -0.433 62.712 63.200 -0.092 0.000 0.769 166 S HN 0.440 nan 8.310 nan 0.000 0.533 167 I N -2.485 117.988 120.570 -0.161 0.000 3.083 167 I HA 0.502 4.660 4.170 -0.021 0.000 0.336 167 I C 0.973 177.007 176.117 -0.139 0.000 1.497 167 I CA -0.775 60.434 61.300 -0.153 0.000 0.936 167 I CB 0.470 38.348 38.000 -0.203 0.000 1.671 167 I HN -0.055 nan 8.210 nan 0.000 0.535 168 K N 1.758 122.092 120.400 -0.111 0.000 2.063 168 K HA -0.076 4.232 4.320 -0.021 0.000 0.208 168 K C 0.868 177.438 176.600 -0.050 0.000 1.048 168 K CA 1.981 58.217 56.287 -0.085 0.000 0.928 168 K CB 0.041 32.502 32.500 -0.064 0.000 0.713 168 K HN 0.709 nan 8.250 nan 0.000 0.442 169 T N -1.451 113.080 114.554 -0.038 0.000 2.945 169 T HA 0.229 4.567 4.350 -0.021 0.000 0.286 169 T C -0.500 174.191 174.700 -0.014 0.000 1.025 169 T CA -1.083 61.009 62.100 -0.014 0.000 1.039 169 T CB 1.777 70.641 68.868 -0.006 0.000 1.068 169 T HN 0.084 nan 8.240 nan 0.000 0.497 170 K N 0.213 120.616 120.400 0.005 0.000 2.484 170 K HA 0.314 4.621 4.320 -0.021 0.000 0.280 170 K C 1.373 177.962 176.600 -0.019 0.000 1.013 170 K CA 1.239 57.524 56.287 -0.004 0.000 1.029 170 K CB -0.613 31.895 32.500 0.014 0.000 0.902 170 K HN 1.094 nan 8.250 nan 0.000 0.481 171 G N 3.177 111.958 108.800 -0.033 0.000 2.254 171 G HA2 -0.191 3.756 3.960 -0.021 0.000 0.225 171 G HA3 -0.191 3.756 3.960 -0.021 0.000 0.225 171 G C -0.348 174.529 174.900 -0.039 0.000 1.003 171 G CA -0.291 44.789 45.100 -0.033 0.000 0.622 171 G HN 0.538 nan 8.290 nan 0.000 0.507 172 K N 1.604 121.977 120.400 -0.045 0.000 2.270 172 K HA 0.581 4.888 4.320 -0.021 0.000 0.276 172 K C 0.475 177.033 176.600 -0.069 0.000 1.023 172 K CA 0.665 56.919 56.287 -0.055 0.000 0.955 172 K CB 1.448 33.911 32.500 -0.062 0.000 0.975 172 K HN 0.858 nan 8.250 nan 0.000 0.471 173 S N -0.215 115.445 115.700 -0.067 0.000 2.595 173 S HA 0.859 5.316 4.470 -0.021 0.000 0.281 173 S C -1.209 173.347 174.600 -0.072 0.000 1.117 173 S CA -0.947 57.206 58.200 -0.077 0.000 0.873 173 S CB 2.230 65.393 63.200 -0.061 0.000 1.108 173 S HN 0.614 nan 8.310 nan 0.000 0.477 174 A N 1.212 123.985 122.820 -0.079 0.000 2.549 174 A HA 0.682 4.989 4.320 -0.021 0.000 0.297 174 A C -1.225 176.354 177.584 -0.007 0.000 1.061 174 A CA -0.836 51.172 52.037 -0.049 0.000 0.690 174 A CB 0.955 19.915 19.000 -0.067 0.000 1.287 174 A HN 0.815 nan 8.150 nan 0.000 0.402 175 D N 0.425 120.836 120.400 0.018 0.000 2.472 175 D HA 0.284 4.912 4.640 -0.021 0.000 0.237 175 D C -1.160 175.226 176.300 0.142 0.000 1.141 175 D CA 1.388 55.414 54.000 0.043 0.000 0.875 175 D CB 0.638 41.449 40.800 0.019 0.000 1.192 175 D HN 0.334 nan 8.370 nan 0.000 0.450 176 F N 1.748 121.641 119.950 -0.096 0.000 2.971 176 F HA 0.088 4.610 4.527 -0.009 0.000 0.373 176 F C -0.270 175.479 175.800 -0.084 0.000 1.288 176 F CA -0.567 57.374 58.000 -0.098 0.000 1.204 176 F CB 0.541 39.446 39.000 -0.158 0.000 1.852 176 F HN 0.104 nan 8.300 nan 0.000 0.624 177 T N -0.782 113.650 114.554 -0.203 0.000 2.944 177 T HA 0.398 4.736 4.350 -0.021 0.000 0.284 177 T C 0.296 174.864 174.700 -0.220 0.000 1.010 177 T CA -0.388 61.604 62.100 -0.181 0.000 1.025 177 T CB 1.399 70.212 68.868 -0.092 0.000 1.079 177 T HN 0.473 nan 8.240 nan 0.000 0.516 178 N N -1.163 117.460 118.700 -0.129 0.000 2.747 178 N HA -0.178 4.549 4.740 -0.021 0.000 0.249 178 N C -1.090 174.365 175.510 -0.092 0.000 1.107 178 N CA 0.514 53.511 53.050 -0.089 0.000 0.707 178 N CB -1.794 36.645 38.487 -0.079 0.000 1.054 178 N HN 0.650 nan 8.380 nan 0.000 0.555 179 F N 1.382 121.190 119.950 -0.236 0.000 2.411 179 F HA 0.356 4.876 4.527 -0.013 0.000 0.350 179 F C 0.169 176.020 175.800 0.086 0.000 1.114 179 F CA -1.128 56.784 58.000 -0.147 0.000 1.135 179 F CB 0.807 39.677 39.000 -0.216 0.000 1.120 179 F HN -0.036 nan 8.300 nan 0.000 0.495 180 D N 8.636 128.613 120.400 -0.706 0.000 2.396 180 D HA 0.242 4.869 4.640 -0.021 0.000 0.225 180 D C -1.717 174.267 176.300 -0.527 0.000 1.121 180 D CA -2.293 51.471 54.000 -0.395 0.000 0.853 180 D CB 1.708 42.356 40.800 -0.254 0.000 1.043 180 D HN 0.328 nan 8.370 nan 0.000 0.500 181 P HA -0.067 nan 4.420 nan 0.000 0.230 181 P C 0.982 178.329 177.300 0.078 0.000 1.158 181 P CA 0.335 63.474 63.100 0.065 0.000 0.769 181 P CB 0.451 32.157 31.700 0.010 0.000 0.807 182 R N -0.186 120.363 120.500 0.082 0.000 2.237 182 R HA 0.008 4.335 4.340 -0.021 0.000 0.219 182 R C 2.409 178.722 176.300 0.022 0.000 1.080 182 R CA 1.151 57.308 56.100 0.096 0.000 0.995 182 R CB -0.858 29.482 30.300 0.068 0.000 0.875 182 R HN 0.238 nan 8.270 nan 0.000 0.462 183 G N 0.249 109.029 108.800 -0.034 0.000 2.848 183 G HA2 -0.076 3.872 3.960 -0.021 0.000 0.208 183 G HA3 -0.076 3.872 3.960 -0.021 0.000 0.208 183 G C 1.122 176.053 174.900 0.050 0.000 1.152 183 G CA 0.071 45.164 45.100 -0.011 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.531 184 L N -0.064 121.197 121.223 0.064 0.000 2.640 184 L HA 0.390 4.718 4.340 -0.021 0.000 0.230 184 L C 0.416 177.314 176.870 0.046 0.000 1.123 184 L CA -0.183 54.705 54.840 0.080 0.000 0.900 184 L CB 0.128 42.218 42.059 0.051 0.000 1.146 184 L HN 0.044 nan 8.230 nan 0.000 0.484 185 L N 1.852 123.096 121.223 0.034 0.000 2.350 185 L HA 0.365 4.693 4.340 -0.021 0.000 0.275 185 L C -1.810 175.059 176.870 -0.001 0.000 1.099 185 L CA -1.795 53.051 54.840 0.010 0.000 0.808 185 L CB 0.557 42.612 42.059 -0.006 0.000 1.149 185 L HN -0.136 nan 8.230 nan 0.000 0.442 186 P HA 0.044 nan 4.420 nan 0.000 0.277 186 P C 0.170 177.451 177.300 -0.032 0.000 1.271 186 P CA -0.453 62.636 63.100 -0.019 0.000 0.795 186 P CB 1.004 32.688 31.700 -0.027 0.000 1.101 187 E N -0.021 120.158 120.200 -0.035 0.000 2.077 187 E HA -0.092 4.246 4.350 -0.021 0.000 0.193 187 E C 0.529 177.094 176.600 -0.057 0.000 0.989 187 E CA 0.682 57.057 56.400 -0.041 0.000 0.800 187 E CB -0.025 29.652 29.700 -0.038 0.000 0.746 187 E HN 0.379 nan 8.360 nan 0.000 0.452 188 S N -0.562 115.093 115.700 -0.075 0.000 2.578 188 S HA 0.302 4.759 4.470 -0.021 0.000 0.283 188 S C 0.367 174.908 174.600 -0.098 0.000 1.195 188 S CA -0.734 57.407 58.200 -0.099 0.000 1.050 188 S CB 1.141 64.255 63.200 -0.145 0.000 1.012 188 S HN 0.313 nan 8.310 nan 0.000 0.511 189 L N 2.640 123.815 121.223 -0.080 0.000 2.818 189 L HA 0.322 4.649 4.340 -0.021 0.000 0.243 189 L C -0.189 176.691 176.870 0.017 0.000 1.185 189 L CA -0.316 54.502 54.840 -0.036 0.000 0.988 189 L CB -0.047 41.999 42.059 -0.023 0.000 1.292 189 L HN 0.539 nan 8.230 nan 0.000 0.519 190 D N 1.299 121.618 120.400 -0.136 0.000 2.443 190 D HA 0.192 4.820 4.640 -0.021 0.000 0.239 190 D C -0.435 175.747 176.300 -0.197 0.000 1.136 190 D CA 0.805 54.652 54.000 -0.256 0.000 0.879 190 D CB 0.675 41.069 40.800 -0.676 0.000 1.195 190 D HN 0.126 nan 8.370 nan 0.000 0.443 191 Y N -1.484 118.747 120.300 -0.116 0.000 2.670 191 Y HA 0.602 5.140 4.550 -0.020 0.000 0.334 191 Y C -1.352 174.504 175.900 -0.075 0.000 1.185 191 Y CA -1.464 56.552 58.100 -0.139 0.000 1.053 191 Y CB 0.916 39.351 38.460 -0.042 0.000 1.298 191 Y HN 0.230 nan 8.280 nan 0.000 0.459 192 W N 0.536 122.114 121.300 0.462 0.000 2.578 192 W HA 0.670 5.316 4.660 -0.022 0.000 0.353 192 W C -0.636 176.153 176.519 0.450 0.000 1.088 192 W CA -0.732 56.823 57.345 0.350 0.000 1.235 192 W CB 2.142 31.766 29.460 0.274 0.000 1.362 192 W HN 0.722 nan 8.180 nan 0.000 0.592 193 T N 1.531 116.450 114.554 0.608 0.000 2.923 193 T HA 0.620 4.957 4.350 -0.021 0.000 0.311 193 T C -1.811 173.154 174.700 0.442 0.000 1.183 193 T CA -0.271 62.099 62.100 0.449 0.000 1.020 193 T CB 1.312 70.378 68.868 0.331 0.000 1.165 193 T HN 0.349 nan 8.240 nan 0.000 0.482 194 Y N 1.716 122.161 120.300 0.242 0.000 2.641 194 Y HA 0.774 5.311 4.550 -0.022 0.000 0.333 194 Y C -3.276 172.763 175.900 0.231 0.000 1.174 194 Y CA -2.463 55.757 58.100 0.199 0.000 1.057 194 Y CB 0.720 39.283 38.460 0.172 0.000 1.322 194 Y HN 0.411 nan 8.280 nan 0.000 0.457 195 P HA 0.487 nan 4.420 nan 0.000 0.287 195 P C -0.481 176.919 177.300 0.166 0.000 1.281 195 P CA 0.410 63.559 63.100 0.083 0.000 0.781 195 P CB 1.877 33.652 31.700 0.125 0.000 0.903 196 G N 1.898 110.789 108.800 0.152 0.000 3.107 196 G HA2 0.661 4.608 3.960 -0.021 0.000 0.233 196 G HA3 0.661 4.608 3.960 -0.021 0.000 0.233 196 G C -0.906 174.181 174.900 0.311 0.000 1.168 196 G CA -0.386 44.916 45.100 0.338 0.000 0.801 196 G HN 0.640 nan 8.290 nan 0.000 0.605 197 S N -1.566 114.394 115.700 0.433 0.000 2.732 197 S HA 0.710 5.167 4.470 -0.021 0.000 0.293 197 S C -0.848 173.989 174.600 0.395 0.000 1.159 197 S CA -0.758 57.619 58.200 0.295 0.000 0.847 197 S CB 1.151 64.463 63.200 0.186 0.000 1.169 197 S HN 0.585 nan 8.310 nan 0.000 0.501 198 L N 1.981 123.330 121.223 0.210 0.000 2.367 198 L HA 0.311 4.638 4.340 -0.021 0.000 0.275 198 L C 1.597 178.579 176.870 0.186 0.000 1.129 198 L CA -0.174 54.794 54.840 0.213 0.000 0.839 198 L CB 1.068 43.173 42.059 0.077 0.000 1.133 198 L HN 1.082 nan 8.230 nan 0.000 0.453 199 T N -2.554 112.174 114.554 0.291 0.000 3.194 199 T HA 0.034 4.371 4.350 -0.021 0.000 0.251 199 T C 0.602 175.408 174.700 0.176 0.000 1.132 199 T CA 0.099 62.347 62.100 0.247 0.000 1.028 199 T CB -0.507 68.523 68.868 0.271 0.000 0.976 199 T HN 0.696 nan 8.240 nan 0.000 0.535 200 T N -1.213 113.292 114.554 -0.082 0.000 2.907 200 T HA 0.618 4.955 4.350 -0.021 0.000 0.292 200 T C -3.385 170.727 174.700 -0.979 0.000 1.043 200 T CA -2.519 59.200 62.100 -0.635 0.000 1.003 200 T CB 1.779 70.349 68.868 -0.498 0.000 1.084 200 T HN -0.232 nan 8.240 nan 0.000 0.483 201 P HA 0.152 nan 4.420 nan 0.000 0.265 201 P C -1.855 174.827 177.300 -1.031 0.000 1.187 201 P CA -0.936 61.081 63.100 -1.805 0.000 0.766 201 P CB 0.076 30.001 31.700 -2.959 0.000 0.820 202 P HA 0.209 nan 4.420 nan 0.000 0.254 202 P C -0.011 177.040 177.300 -0.415 0.000 1.494 202 P CA -0.057 62.610 63.100 -0.721 0.000 0.961 202 P CB -0.045 31.535 31.700 -0.200 0.000 1.493 203 L N -2.373 118.618 121.223 -0.387 0.000 4.001 203 L HA -0.217 4.111 4.340 -0.021 0.000 0.413 203 L C 0.301 177.138 176.870 -0.055 0.000 1.185 203 L CA 0.157 54.891 54.840 -0.176 0.000 0.963 203 L CB -2.222 39.750 42.059 -0.145 0.000 1.976 203 L HN 0.119 nan 8.230 nan 0.000 0.939 204 L N 0.812 121.997 121.223 -0.063 0.000 2.485 204 L HA 0.006 4.334 4.340 -0.021 0.000 0.275 204 L C 1.243 178.117 176.870 0.006 0.000 1.207 204 L CA 0.449 55.270 54.840 -0.032 0.000 0.855 204 L CB 0.171 42.190 42.059 -0.067 0.000 1.114 204 L HN 0.166 nan 8.230 nan 0.000 0.485 205 E N 2.588 122.798 120.200 0.017 0.000 2.028 205 E HA 0.091 4.428 4.350 -0.021 0.000 0.275 205 E C 0.066 176.677 176.600 0.018 0.000 1.171 205 E CA -0.245 56.183 56.400 0.046 0.000 1.186 205 E CB 0.065 29.799 29.700 0.057 0.000 1.256 205 E HN 0.697 nan 8.360 nan 0.000 0.474 206 C N -1.039 118.259 119.300 -0.003 0.000 3.098 206 C HA 0.466 4.913 4.460 -0.021 0.000 0.265 206 C C 0.286 175.258 174.990 -0.030 0.000 1.572 206 C CA -0.685 58.314 59.018 -0.032 0.000 1.788 206 C CB -1.084 26.602 27.740 -0.089 0.000 2.982 206 C HN 0.160 nan 8.230 nan 0.000 0.532 207 V N 1.185 121.075 119.914 -0.039 0.000 2.604 207 V HA 0.538 4.646 4.120 -0.021 0.000 0.305 207 V C -0.027 175.952 176.094 -0.190 0.000 1.043 207 V CA 0.228 62.424 62.300 -0.172 0.000 0.888 207 V CB 2.032 33.676 31.823 -0.298 0.000 0.995 207 V HN 0.422 nan 8.190 nan 0.000 0.429 208 T N 4.185 118.572 114.554 -0.278 0.000 3.042 208 T HA 0.295 4.633 4.350 -0.021 0.000 0.356 208 T C -0.548 173.948 174.700 -0.340 0.000 1.233 208 T CA -0.172 61.782 62.100 -0.244 0.000 1.038 208 T CB -0.088 68.663 68.868 -0.194 0.000 1.089 208 T HN 0.542 nan 8.240 nan 0.000 0.531 209 W N 3.469 124.552 121.300 -0.362 0.000 2.253 209 W HA 0.441 5.086 4.660 -0.025 0.000 0.322 209 W C 0.259 176.646 176.519 -0.219 0.000 1.342 209 W CA -0.638 56.497 57.345 -0.350 0.000 1.218 209 W CB 0.314 29.419 29.460 -0.592 0.000 1.205 209 W HN 0.455 nan 8.180 nan 0.000 0.551 210 I N 5.014 125.612 120.570 0.047 0.000 2.537 210 I HA 0.137 4.294 4.170 -0.021 0.000 0.276 210 I C -0.750 175.416 176.117 0.083 0.000 1.063 210 I CA -0.771 60.522 61.300 -0.012 0.000 1.144 210 I CB 0.446 38.266 38.000 -0.300 0.000 1.252 210 I HN -0.072 nan 8.210 nan 0.000 0.480 211 V N 6.430 126.477 119.914 0.222 0.000 2.385 211 V HA 0.314 4.422 4.120 -0.021 0.000 0.269 211 V C 0.526 176.742 176.094 0.204 0.000 1.043 211 V CA -0.507 61.887 62.300 0.157 0.000 0.906 211 V CB 1.242 33.170 31.823 0.176 0.000 0.995 211 V HN 0.477 nan 8.190 nan 0.000 0.467 212 L N 4.456 125.701 121.223 0.037 0.000 2.426 212 L HA 0.262 4.589 4.340 -0.021 0.000 0.271 212 L C 1.652 178.522 176.870 -0.001 0.000 1.169 212 L CA -0.048 54.788 54.840 -0.007 0.000 0.836 212 L CB 0.460 42.491 42.059 -0.047 0.000 1.112 212 L HN 0.696 nan 8.230 nan 0.000 0.465 213 K N 2.108 122.351 120.400 -0.262 0.000 2.103 213 K HA -0.066 4.242 4.320 -0.021 0.000 0.204 213 K C 0.687 177.264 176.600 -0.039 0.000 1.052 213 K CA 0.821 56.911 56.287 -0.328 0.000 0.945 213 K CB 0.254 32.225 32.500 -0.881 0.000 0.722 213 K HN 0.620 nan 8.250 nan 0.000 0.443 214 E N 2.007 122.145 120.200 -0.102 0.000 2.180 214 E HA 0.153 4.491 4.350 -0.021 0.000 0.283 214 E C -2.417 174.188 176.600 0.008 0.000 1.061 214 E CA -2.543 53.830 56.400 -0.044 0.000 0.861 214 E CB 1.085 30.734 29.700 -0.085 0.000 1.056 214 E HN 0.105 nan 8.360 nan 0.000 0.407 215 P HA 0.198 nan 4.420 nan 0.000 0.276 215 P C -0.803 176.513 177.300 0.026 0.000 1.252 215 P CA -0.298 62.806 63.100 0.007 0.000 0.802 215 P CB 0.545 32.209 31.700 -0.060 0.000 1.035 216 I N -2.808 117.786 120.570 0.041 0.000 2.436 216 I HA 0.536 4.693 4.170 -0.021 0.000 0.289 216 I C -0.508 175.644 176.117 0.058 0.000 1.010 216 I CA -0.488 60.840 61.300 0.047 0.000 1.098 216 I CB 2.051 40.083 38.000 0.053 0.000 1.266 216 I HN -0.016 nan 8.210 nan 0.000 0.434 217 S N 5.029 120.757 115.700 0.048 0.000 2.565 217 S HA 0.684 5.141 4.470 -0.021 0.000 0.274 217 S C -0.003 174.612 174.600 0.026 0.000 1.309 217 S CA -0.618 57.607 58.200 0.042 0.000 1.043 217 S CB 1.532 64.753 63.200 0.034 0.000 0.939 217 S HN 0.709 nan 8.310 nan 0.000 0.504 218 V N 0.077 119.993 119.914 0.004 0.000 3.040 218 V HA 0.870 4.977 4.120 -0.021 0.000 0.312 218 V C -0.023 176.045 176.094 -0.044 0.000 1.115 218 V CA -1.175 61.105 62.300 -0.033 0.000 0.998 218 V CB 1.617 33.381 31.823 -0.099 0.000 1.042 218 V HN 0.856 nan 8.190 nan 0.000 0.433 219 S N 1.160 116.829 115.700 -0.052 0.000 2.632 219 S HA 0.340 4.798 4.470 -0.021 0.000 0.271 219 S C 1.358 175.916 174.600 -0.069 0.000 1.260 219 S CA 0.135 58.308 58.200 -0.044 0.000 1.010 219 S CB 1.250 64.432 63.200 -0.030 0.000 0.965 219 S HN 1.843 nan 8.310 nan 0.000 0.534 220 S N 1.174 116.845 115.700 -0.049 0.000 2.383 220 S HA -0.202 4.255 4.470 -0.021 0.000 0.229 220 S C 1.344 175.905 174.600 -0.064 0.000 1.030 220 S CA 1.407 59.575 58.200 -0.053 0.000 1.002 220 S CB -0.892 62.291 63.200 -0.028 0.000 0.829 220 S HN 0.817 nan 8.310 nan 0.000 0.467 221 E N 1.785 121.954 120.200 -0.051 0.000 2.077 221 E HA -0.118 4.220 4.350 -0.021 0.000 0.193 221 E C 2.403 178.962 176.600 -0.068 0.000 0.989 221 E CA 1.497 57.869 56.400 -0.046 0.000 0.800 221 E CB -0.372 29.311 29.700 -0.029 0.000 0.746 221 E HN 0.697 nan 8.360 nan 0.000 0.452 222 Q N -0.010 119.734 119.800 -0.094 0.000 2.079 222 Q HA -0.090 4.238 4.340 -0.021 0.000 0.200 222 Q C 2.274 178.109 176.000 -0.274 0.000 0.974 222 Q CA 1.387 57.111 55.803 -0.132 0.000 0.840 222 Q CB 0.004 28.662 28.738 -0.133 0.000 0.898 222 Q HN 0.184 nan 8.270 nan 0.000 0.430 223 V N 1.117 120.824 119.914 -0.345 0.000 2.427 223 V HA -0.217 3.890 4.120 -0.021 0.000 0.248 223 V C 2.193 178.133 176.094 -0.257 0.000 1.051 223 V CA 1.041 63.045 62.300 -0.493 0.000 1.048 223 V CB -0.450 31.182 31.823 -0.319 0.000 0.666 223 V HN 0.379 nan 8.190 nan 0.000 0.456 224 L N 0.261 121.408 121.223 -0.127 0.000 2.079 224 L HA -0.180 4.147 4.340 -0.021 0.000 0.210 224 L C 2.437 179.291 176.870 -0.027 0.000 1.081 224 L CA 2.011 56.822 54.840 -0.048 0.000 0.752 224 L CB -1.084 40.956 42.059 -0.030 0.000 0.896 224 L HN 0.417 nan 8.230 nan 0.000 0.433 225 K N -1.518 118.866 120.400 -0.028 0.000 2.283 225 K HA -0.150 4.158 4.320 -0.021 0.000 0.202 225 K C 2.007 178.603 176.600 -0.007 0.000 1.048 225 K CA 0.786 57.065 56.287 -0.013 0.000 0.948 225 K CB -0.118 32.371 32.500 -0.018 0.000 0.742 225 K HN 0.092 nan 8.250 nan 0.000 0.458 226 F N 1.603 121.321 119.950 -0.385 0.000 2.146 226 F HA -0.070 4.453 4.527 -0.007 0.000 0.298 226 F C 1.972 177.559 175.800 -0.355 0.000 1.096 226 F CA 1.111 58.712 58.000 -0.664 0.000 1.275 226 F CB -0.308 37.912 39.000 -1.300 0.000 1.008 226 F HN -0.106 nan 8.300 nan 0.000 0.480 227 R N 0.066 120.597 120.500 0.053 0.000 2.357 227 R HA -0.060 4.267 4.340 -0.021 0.000 0.202 227 R C 1.542 177.918 176.300 0.126 0.000 1.047 227 R CA 0.490 56.720 56.100 0.217 0.000 1.034 227 R CB -0.208 30.203 30.300 0.186 0.000 0.875 227 R HN 0.255 nan 8.270 nan 0.000 0.473 228 K N 0.245 120.675 120.400 0.049 0.000 2.393 228 K HA 0.141 4.448 4.320 -0.021 0.000 0.193 228 K C 0.334 176.932 176.600 -0.002 0.000 1.026 228 K CA 0.043 56.340 56.287 0.015 0.000 1.064 228 K CB 0.357 32.847 32.500 -0.017 0.000 0.833 228 K HN 0.094 nan 8.250 nan 0.000 0.521 229 L N 1.173 122.402 121.223 0.009 0.000 2.472 229 L HA 0.072 4.399 4.340 -0.021 0.000 0.260 229 L C 0.066 176.921 176.870 -0.025 0.000 1.209 229 L CA -0.038 54.796 54.840 -0.010 0.000 0.817 229 L CB 0.372 42.456 42.059 0.043 0.000 1.106 229 L HN 0.110 nan 8.230 nan 0.000 0.479 230 N N -0.363 118.317 118.700 -0.033 0.000 2.269 230 N HA 0.267 4.995 4.740 -0.021 0.000 0.304 230 N C -0.061 175.455 175.510 0.010 0.000 1.072 230 N CA -0.699 52.339 53.050 -0.020 0.000 0.802 230 N CB 1.735 40.238 38.487 0.027 0.000 1.348 230 N HN 0.359 nan 8.380 nan 0.000 0.484 231 F N 0.670 120.662 119.950 0.071 0.000 2.206 231 F HA -0.055 4.439 4.527 -0.054 0.000 0.298 231 F C 1.690 177.501 175.800 0.020 0.000 1.090 231 F CA 0.437 58.467 58.000 0.051 0.000 1.323 231 F CB -0.225 38.813 39.000 0.064 0.000 1.028 231 F HN 0.511 nan 8.300 nan 0.000 0.492 232 N N 0.657 119.491 118.700 0.224 0.000 2.381 232 N HA 0.210 4.937 4.740 -0.021 0.000 0.254 232 N C 0.359 175.911 175.510 0.069 0.000 1.264 232 N CA 0.269 53.391 53.050 0.120 0.000 0.942 232 N CB 0.732 39.280 38.487 0.103 0.000 1.190 232 N HN 0.095 nan 8.380 nan 0.000 0.495 233 G N -0.873 107.953 108.800 0.044 0.000 2.502 233 G HA2 0.196 4.144 3.960 -0.021 0.000 0.305 233 G HA3 0.196 4.144 3.960 -0.021 0.000 0.305 233 G C -0.516 174.395 174.900 0.019 0.000 1.190 233 G CA -0.619 44.495 45.100 0.022 0.000 0.933 233 G HN 0.769 nan 8.290 nan 0.000 0.503 234 E N -0.768 119.436 120.200 0.008 0.000 2.442 234 E HA 0.343 4.681 4.350 -0.021 0.000 0.262 234 E C 1.340 177.945 176.600 0.008 0.000 1.004 234 E CA 0.944 57.347 56.400 0.005 0.000 0.928 234 E CB 0.116 29.814 29.700 -0.003 0.000 0.937 234 E HN 1.138 nan 8.360 nan 0.000 0.446 235 G N 3.180 111.986 108.800 0.009 0.000 2.176 235 G HA2 -0.278 3.669 3.960 -0.021 0.000 0.253 235 G HA3 -0.278 3.669 3.960 -0.021 0.000 0.253 235 G C -0.081 174.828 174.900 0.014 0.000 0.979 235 G CA 0.432 45.538 45.100 0.009 0.000 0.641 235 G HN 0.580 nan 8.290 nan 0.000 0.530 236 E N 0.347 120.559 120.200 0.020 0.000 2.249 236 E HA 0.527 4.864 4.350 -0.021 0.000 0.263 236 E C -2.582 174.038 176.600 0.033 0.000 0.950 236 E CA -2.265 54.151 56.400 0.026 0.000 0.827 236 E CB 1.395 31.114 29.700 0.031 0.000 1.220 236 E HN 0.058 nan 8.360 nan 0.000 0.411 237 P HA -0.070 nan 4.420 nan 0.000 0.264 237 P C -0.868 176.468 177.300 0.059 0.000 1.193 237 P CA 0.300 63.426 63.100 0.044 0.000 0.763 237 P CB 0.366 32.092 31.700 0.043 0.000 0.810 238 E N 3.012 123.247 120.200 0.057 0.000 2.324 238 E HA 0.025 4.362 4.350 -0.021 0.000 0.271 238 E C -0.600 176.058 176.600 0.097 0.000 1.028 238 E CA 0.014 56.456 56.400 0.069 0.000 0.890 238 E CB 0.301 30.033 29.700 0.053 0.000 1.004 238 E HN 0.375 nan 8.360 nan 0.000 0.431 239 E N 4.773 125.053 120.200 0.134 0.000 2.255 239 E HA 0.223 4.560 4.350 -0.021 0.000 0.256 239 E C -0.662 176.049 176.600 0.184 0.000 0.887 239 E CA -0.540 55.981 56.400 0.202 0.000 0.782 239 E CB 1.397 31.275 29.700 0.297 0.000 1.214 239 E HN 0.519 nan 8.360 nan 0.000 0.417 240 L N 3.031 124.331 121.223 0.128 0.000 2.490 240 L HA 0.165 4.492 4.340 -0.021 0.000 0.274 240 L C 0.637 177.405 176.870 -0.171 0.000 1.201 240 L CA 0.318 55.177 54.840 0.032 0.000 0.869 240 L CB 0.267 42.371 42.059 0.075 0.000 1.123 240 L HN 0.525 nan 8.230 nan 0.000 0.484 241 M N 6.005 125.369 119.600 -0.394 0.000 2.557 241 M HA 0.342 4.809 4.480 -0.021 0.000 0.328 241 M C -0.798 175.316 176.300 -0.311 0.000 1.423 241 M CA -0.352 54.346 55.300 -1.002 0.000 1.418 241 M CB -0.059 32.183 32.600 -0.597 0.000 1.381 241 M HN 0.471 nan 8.290 nan 0.000 0.467 242 V N 0.880 120.637 119.914 -0.262 0.000 3.114 242 V HA 0.570 4.678 4.120 -0.021 0.000 0.308 242 V C -0.382 175.710 176.094 -0.003 0.000 1.168 242 V CA -0.926 61.361 62.300 -0.023 0.000 1.015 242 V CB 1.936 33.873 31.823 0.189 0.000 1.050 242 V HN 0.739 nan 8.190 nan 0.000 0.433 243 D N 2.221 122.647 120.400 0.042 0.000 2.689 243 D HA -0.153 4.475 4.640 -0.021 0.000 0.237 243 D C 0.241 176.374 176.300 -0.279 0.000 1.148 243 D CA 1.373 55.459 54.000 0.143 0.000 0.656 243 D CB -0.881 40.002 40.800 0.139 0.000 1.050 243 D HN 1.064 nan 8.370 nan 0.000 0.426 244 N N 0.374 118.827 118.700 -0.411 0.000 2.802 244 N HA 0.060 4.788 4.740 -0.021 0.000 0.288 244 N C -0.096 175.092 175.510 -0.535 0.000 1.268 244 N CA -0.552 51.854 53.050 -1.074 0.000 1.035 244 N CB -0.424 37.632 38.487 -0.719 0.000 1.353 244 N HN 0.417 nan 8.380 nan 0.000 0.522 245 W N -0.472 120.659 121.300 -0.281 0.000 2.761 245 W HA 0.550 5.196 4.660 -0.023 0.000 0.340 245 W C -0.457 176.168 176.519 0.178 0.000 1.072 245 W CA -1.096 56.274 57.345 0.043 0.000 1.215 245 W CB 0.727 30.216 29.460 0.048 0.000 1.420 245 W HN -0.122 nan 8.180 nan 0.000 0.519 246 R N 2.892 123.611 120.500 0.365 0.000 2.368 246 R HA 0.459 4.787 4.340 -0.021 0.000 0.302 246 R C -2.309 174.121 176.300 0.217 0.000 1.002 246 R CA -1.471 54.723 56.100 0.157 0.000 0.929 246 R CB 1.320 31.733 30.300 0.188 0.000 1.073 246 R HN 0.098 nan 8.270 nan 0.000 0.464 247 P HA 0.049 nan 4.420 nan 0.000 0.272 247 P C -1.130 176.211 177.300 0.067 0.000 1.230 247 P CA -0.169 63.035 63.100 0.174 0.000 0.788 247 P CB 0.716 32.442 31.700 0.043 0.000 0.949 248 A N 2.140 124.990 122.820 0.050 0.000 2.498 248 A HA 0.158 4.466 4.320 -0.021 0.000 0.239 248 A C 0.181 177.741 177.584 -0.041 0.000 1.068 248 A CA 0.210 52.228 52.037 -0.032 0.000 0.766 248 A CB -0.334 18.641 19.000 -0.041 0.000 1.003 248 A HN 0.408 nan 8.150 nan 0.000 0.497 249 Q N 0.760 120.523 119.800 -0.060 0.000 2.241 249 Q HA 0.469 4.797 4.340 -0.021 0.000 0.262 249 Q C -2.522 173.449 176.000 -0.048 0.000 1.014 249 Q CA -2.109 53.669 55.803 -0.042 0.000 0.885 249 Q CB 0.252 28.980 28.738 -0.018 0.000 1.311 249 Q HN 0.469 nan 8.270 nan 0.000 0.461 250 P HA -0.022 nan 4.420 nan 0.000 0.264 250 P C 0.480 177.760 177.300 -0.034 0.000 1.193 250 P CA -0.055 63.025 63.100 -0.034 0.000 0.763 250 P CB 0.483 32.170 31.700 -0.022 0.000 0.810 251 L N 4.106 125.299 121.223 -0.051 0.000 2.109 251 L HA -0.073 4.255 4.340 -0.021 0.000 0.207 251 L C 1.048 177.911 176.870 -0.012 0.000 1.086 251 L CA 1.546 56.353 54.840 -0.055 0.000 0.760 251 L CB -0.784 41.225 42.059 -0.084 0.000 0.910 251 L HN 0.415 nan 8.230 nan 0.000 0.437 252 K N -1.052 119.343 120.400 -0.009 0.000 1.987 252 K HA -0.337 3.970 4.320 -0.021 0.000 0.206 252 K C 0.276 176.884 176.600 0.013 0.000 1.587 252 K CA 1.655 57.945 56.287 0.005 0.000 0.589 252 K CB -1.307 31.202 32.500 0.016 0.000 0.682 252 K HN 0.271 nan 8.250 nan 0.000 0.876 253 N N 2.389 121.104 118.700 0.025 0.000 3.115 253 N HA 0.069 4.796 4.740 -0.021 0.000 0.305 253 N C -0.644 174.893 175.510 0.045 0.000 1.305 253 N CA 0.492 53.559 53.050 0.030 0.000 1.154 253 N CB 0.008 38.514 38.487 0.031 0.000 1.454 253 N HN 0.163 nan 8.380 nan 0.000 0.551 254 R N 0.040 120.566 120.500 0.044 0.000 2.807 254 R HA 0.405 4.732 4.340 -0.021 0.000 0.276 254 R C -0.618 175.713 176.300 0.052 0.000 0.979 254 R CA -0.764 55.378 56.100 0.070 0.000 0.928 254 R CB 1.838 32.205 30.300 0.111 0.000 1.191 254 R HN 0.220 nan 8.270 nan 0.000 0.471 255 Q N 1.917 121.764 119.800 0.078 0.000 2.333 255 Q HA 0.452 4.779 4.340 -0.021 0.000 0.267 255 Q C -0.670 175.393 176.000 0.106 0.000 1.012 255 Q CA -0.567 55.274 55.803 0.065 0.000 0.824 255 Q CB 2.638 31.412 28.738 0.058 0.000 1.290 255 Q HN 0.401 nan 8.270 nan 0.000 0.449 256 I N 2.671 123.285 120.570 0.072 0.000 2.342 256 I HA 0.263 4.421 4.170 -0.021 0.000 0.291 256 I C -0.085 176.118 176.117 0.143 0.000 1.010 256 I CA -0.387 60.989 61.300 0.126 0.000 1.308 256 I CB 0.764 38.768 38.000 0.006 0.000 1.400 256 I HN 0.348 nan 8.210 nan 0.000 0.488 257 K N 5.067 125.592 120.400 0.209 0.000 2.156 257 K HA 0.801 5.108 4.320 -0.021 0.000 0.254 257 K C -0.717 176.016 176.600 0.221 0.000 0.950 257 K CA -0.685 55.698 56.287 0.161 0.000 0.849 257 K CB 2.256 34.826 32.500 0.116 0.000 1.100 257 K HN 0.668 nan 8.250 nan 0.000 0.434 258 A N 0.627 123.501 122.820 0.090 0.000 2.350 258 A HA 0.320 4.627 4.320 -0.021 0.000 0.324 258 A C 0.512 177.960 177.584 -0.227 0.000 1.118 258 A CA -0.683 51.296 52.037 -0.097 0.000 0.783 258 A CB 1.143 19.951 19.000 -0.319 0.000 1.236 258 A HN 0.759 nan 8.150 nan 0.000 0.457 259 S N 0.455 115.914 115.700 -0.402 0.000 2.593 259 S HA 0.368 4.825 4.470 -0.021 0.000 0.217 259 S C 0.128 174.781 174.600 0.087 0.000 0.966 259 S CA 0.278 58.282 58.200 -0.326 0.000 0.914 259 S CB -0.841 61.794 63.200 -0.942 0.000 0.776 259 S HN 1.204 nan 8.310 nan 0.000 0.523 260 F N 0.192 120.125 119.950 -0.029 0.000 2.692 260 F HA 0.893 5.407 4.527 -0.021 0.000 0.320 260 F C -0.823 174.840 175.800 -0.228 0.000 1.123 260 F CA -1.445 56.485 58.000 -0.117 0.000 0.961 260 F CB 1.089 39.962 39.000 -0.211 0.000 1.383 260 F HN 0.099 nan 8.300 nan 0.000 0.483 261 K N 0.000 120.199 120.400 -0.335 0.000 2.780 261 K HA 0.000 4.307 4.320 -0.021 0.000 0.191 261 K CA 0.000 56.053 56.287 -0.390 0.000 0.838 261 K CB 0.000 32.042 32.500 -0.763 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543